ID: ALA1551560

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S

Molecular Weight: 443.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1

Standard InChI:  InChI=1S/C23H29N3O4S/c1-6-15(2)25-21(27)17-9-7-16(8-10-17)14-24-31(29,30)18-11-12-20-19(13-18)23(3,4)22(28)26(20)5/h7-13,15,24H,6,14H2,1-5H3,(H,25,27)

Standard InChI Key:  HZUFRYXMRCHXNI-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: 443.57

Molecular Weight (Monoisotopic): 443.1879

AlogP: 2.95

#Rotatable Bonds: 7

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays