ID: ALA2004220

Max Phase: Preclinical

Molecular Formula: C30H25N7O6S2

Molecular Weight: 643.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)no1

Standard InChI:  InChI=1S/C30H25N7O6S2/c1-18-17-27(36-43-18)37-45(41,42)22-15-9-19(10-16-22)32-30(38)25-7-4-6-24-28(25)33-26-8-3-2-5-23(26)29(24)35-34-20-11-13-21(14-12-20)44(31,39)40/h2-17,34H,1H3,(H,32,38)(H,33,35)(H,36,37)(H2,31,39,40)

Standard InChI Key:  IOIDEIFFFOHQLF-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: 643.71

Molecular Weight (Monoisotopic): 643.1308

AlogP: 4.82

#Rotatable Bonds: 9

Polar Surface Area: 198.41

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.87

CX Basic pKa: 7.62

CX LogP: 3.21

CX LogD: 3.38

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays