ID: ALA1407873

Max Phase: Preclinical

Molecular Formula: C25H27N3O5S

Molecular Weight: 481.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)cc2)o1

Standard InChI:  InChI=1S/C25H27N3O5S/c1-16-5-10-19(33-16)15-26-23(29)18-8-6-17(7-9-18)14-27-34(31,32)20-11-12-22-21(13-20)25(2,3)24(30)28(22)4/h5-13,27H,14-15H2,1-4H3,(H,26,29)

Standard InChI Key:  OFFNUBKSZOPNQH-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: 481.57

Molecular Weight (Monoisotopic): 481.1671

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays