ID: ALA1318149

Max Phase: Preclinical

Molecular Formula: C24H21N5O2S2

Molecular Weight: 475.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1

Standard InChI:  InChI=1S/C24H21N5O2S2/c1-15-5-7-17(8-6-15)19-13-18(20-4-3-11-32-20)27-29(19)22(30)14-33-23-25-21-12-16(2)9-10-28(21)24(31)26-23/h3-12,19H,13-14H2,1-2H3

Standard InChI Key:  KVUCBTIITIZUFS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 475.60

Molecular Weight (Monoisotopic): 475.1137

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 79.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays