SPARTEINE HYDROIODIDE

ID: ALA5316209

Max Phase: Preclinical

Molecular Formula: C15H27IN2

Molecular Weight: 234.39

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.I

Standard InChI: InChI=1S/C15H26N2.HI/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;/h12-15H,1-11H2;1H/t12-,13-,14-,15+;/m0./s1

Standard InChI Key: GNYRFSRGJVIYQB-UMEYXWOPSA-N

Molfile:

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.9713    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    1.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9518    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5256    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    2.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    0.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -0.0939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  1  1  0
  7 13  1  0
 12  7  1  0
  2 11  1  0
 16 17  1  0
  2  3  1  0
 14  6  1  0
  9 11  1  0
 17  4  1  0
  6  9  1  0
  2 15  1  0
 16 10  1  0
 14 15  1  0
 10  9  1  0
 13  3  1  0
 11 12  1  0
 17 14  1  0
 16  8  1  0
  5  8  1  0
 11 18  1  1
  9 19  1  1
 17 20  1  6
 14 21  1  1
M  END

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.39	Molecular Weight (Monoisotopic): 234.2096	AlogP: 2.35	#Rotatable Bonds: ┄
Polar Surface Area: 6.48	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.16	CX LogP: 2.03	CX LogD: 0.04
Aromatic Rings: ┄	Heavy Atoms: 17	QED Weighted: 0.63	Np Likeness Score: 0.61

References

1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152]
2. König, J J, Cui, Y Y, Nies, A T AT and Keppler, D D. 2000-01 A novel human organic anion transporting polypeptide localized to the basolateral hepatocyte membrane. [PMID:10644574]
3. Fu, Jiping J and 32 more authors. 2014-10-23 Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition. [PMID:25310383]
4. Marada, Venkata V V R VV, Flörl, Saskia S, Kühne, Annett A, Burckhardt, Gerhard G and Hagos, Yohannes Y. 2015-03-06 Interaction of human organic anion transporter polypeptides 1B1 and 1B3 with antineoplastic compounds. [PMID:25618019]
5. Boy, Kenneth M and 28 more authors. 2019-03-14 Identification and Preclinical Evaluation of the Bicyclic Pyrimidine γ-Secretase Modulator BMS-932481. [PMID:30891132]

SPARTEINE HYDROIODIDE

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source