SID22401304

ID: ALA3190986

Chembl Id: CHEMBL3190986

PubChem CID: 135505315

Max Phase: Preclinical

Molecular Formula: C21H17N3O2S2

Molecular Weight: 407.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C21H17N3O2S2/c25-18-10-9-14-5-1-2-6-15(14)16(18)13-22-24-20(26)11-12-27-21-23-17-7-3-4-8-19(17)28-21/h1-10,13,25H,11-12H2,(H,24,26)/b22-13+

Standard InChI Key:  HIXCTQPWGOTOQQ-LPYMAVHISA-N

Alternative Forms

1. Parent:

   

   ALA3190986

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.52

Molecular Weight (Monoisotopic): 407.0762

AlogP: 4.79

#Rotatable Bonds: 6

Polar Surface Area: 74.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.57

CX Basic pKa: 1.39

CX LogP: 5.06

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays