ID: ALA3403529

Max Phase: Preclinical

Molecular Formula: C32H34N6O4S

Molecular Weight: 598.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C32H34N6O4S/c33-30(34)27-12-6-9-24(19-27)20-29(36-43(41,42)28-14-13-25-10-4-5-11-26(25)21-28)31(39)37-15-17-38(18-16-37)32(40)35-22-23-7-2-1-3-8-23/h1-14,19,21,29,36H,15-18,20,22H2,(H3,33,34)(H,35,40)/t29-/m0/s1

Standard InChI Key:  IXLXNDFMSBXQDV-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: 598.73

Molecular Weight (Monoisotopic): 598.2362

AlogP: 3.07

#Rotatable Bonds: 9

Polar Surface Area: 148.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.02

CX Basic pKa: 11.47

CX LogP: 2.37

CX LogD: 0.46

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.17

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