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Compounds
ALA5316228

ID: ALA5316228

Max Phase: Preclinical

Molecular Formula: C16H12ClNOS

Molecular Weight: 301.80

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cs1

Standard InChI: InChI=1S/C16H12ClNOS/c17-13-3-7-15(8-4-13)19-14-5-1-11(2-6-14)12-9-16(18)20-10-12/h1-10H,18H2

Standard InChI Key: SCHKAERVSAJKOY-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.1027    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.9373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    3.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929   -2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694   -1.1721    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  1  5  2  0
  5  4  1  0
  5  6  1  0
  2  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  7 12  1  0
 10 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17 20  1  0
M  END

Alternative Forms

Alternative Forms:

ALA5316228
---

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: 301.80	Molecular Weight (Monoisotopic): 301.0328	AlogP: 5.44	#Rotatable Bonds: 3
Polar Surface Area: 35.25	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.84	CX LogD: 4.84
Aromatic Rings: 3	Heavy Atoms: 20	QED Weighted: 0.70	Np Likeness Score: -0.83

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