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Compounds
ALA5316200

Endo-Norborneol

ID: ALA5316200

Max Phase: Preclinical

Molecular Formula: C7H12O

Molecular Weight: 112.17

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O[C@H]1C[C@H]2CC[C@@H]1C2

Standard InChI: InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7-/m0/s1

Standard InChI Key: ZQTYQMYDIHMKQB-XVMARJQXSA-N

Molfile:

     RDKit          2D

  8  9  0  0  0  0  0  0  0  0999 V2000
   -2.3555    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  1  6
  1  8  1  1
  4  8  1  1
M  END

Alternative Forms

Parent:

ALA5316200
---

Associated Targets(Human)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 112.17	Molecular Weight (Monoisotopic): 112.0888	AlogP: 1.17	#Rotatable Bonds: ┄
Polar Surface Area: 20.23	Molecular Species: NEUTRAL	HBA: 1	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 1	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.02	CX LogD: 1.02
Aromatic Rings: ┄	Heavy Atoms: 8	QED Weighted: 0.50	Np Likeness Score: 1.53

References

1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

Scientific Literature

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