SID56321896

ID: ALA1357542

Chembl Id: CHEMBL1357542

PubChem CID: 135870944

Max Phase: Preclinical

Molecular Formula: C18H14N4O2S2

Molecular Weight: 382.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1nc(O)c2ccccc2n1)Nc1nc(-c2cccs2)cs1

Standard InChI:  InChI=1S/C18H14N4O2S2/c23-16(22-18-20-13(10-26-18)14-6-3-9-25-14)8-7-15-19-12-5-2-1-4-11(12)17(24)21-15/h1-6,9-10H,7-8H2,(H,19,21,24)(H,20,22,23)

Standard InChI Key:  BIXISVCEADDIPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1357542

   ---

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: 382.47

Molecular Weight (Monoisotopic): 382.0558

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 88.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.95

CX Basic pKa: 0.40

CX LogP: 4.53

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -2.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays