ID: ALA3403528

Max Phase: Preclinical

Molecular Formula: C31H32N4O3S

Molecular Weight: 540.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C31H32N4O3S/c32-30(33)27-12-6-7-22(19-27)20-29(31(36)35-17-15-25(16-18-35)23-8-2-1-3-9-23)34-39(37,38)28-14-13-24-10-4-5-11-26(24)21-28/h1-14,19,21,25,29,34H,15-18,20H2,(H3,32,33)/t29-/m0/s1

Standard InChI Key:  BXZHVTJFVSGDSS-LJAQVGFWSA-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: 540.69

Molecular Weight (Monoisotopic): 540.2195

AlogP: 4.42

#Rotatable Bonds: 8

Polar Surface Area: 116.35

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.02

CX Basic pKa: 11.47

CX LogP: 3.95

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.93

References

1. Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW..  (2015)  Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets.,  23  (10): [PMID:25882520] [10.1016/j.bmc.2015.03.072]

Source

Source(1):

• Scientific Literature