ID: ALA1513570

Max Phase: Preclinical

Molecular Formula: C24H21N5O3S2

Molecular Weight: 491.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1

Standard InChI:  InChI=1S/C24H21N5O3S2/c1-15-9-10-28-21(12-15)25-23(26-24(28)31)34-14-22(30)29-19(16-5-7-17(32-2)8-6-16)13-18(27-29)20-4-3-11-33-20/h3-12,19H,13-14H2,1-2H3

Standard InChI Key:  DLXOTGCBJHRJEK-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: 491.60

Molecular Weight (Monoisotopic): 491.1086

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 89.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays