ID: ALA1734999

Max Phase: Preclinical

Molecular Formula: C20H24ClN3O5S2

Molecular Weight: 486.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1

Standard InChI:  InChI=1S/C20H24ClN3O5S2/c21-18-9-6-16(14-19(18)31(28,29)24-12-2-1-3-13-24)20(25)23-11-10-15-4-7-17(8-5-15)30(22,26)27/h4-9,14H,1-3,10-13H2,(H,23,25)(H2,22,26,27)

Standard InChI Key:  TVRWZUWQSRUFSV-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: 486.02

Molecular Weight (Monoisotopic): 485.0846

AlogP: 2.13

#Rotatable Bonds: 7

Polar Surface Area: 126.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.22

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays