ID: ALA3402437

Max Phase: Preclinical

Molecular Formula: C33H31N5O4S2

Molecular Weight: 625.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3csc4ccccc34)CC2)c1

Standard InChI:  InChI=1S/C33H31N5O4S2/c34-31(35)25-9-5-6-22(18-25)19-29(36-44(41,42)26-13-12-23-7-1-2-8-24(23)20-26)33(40)38-16-14-37(15-17-38)32(39)28-21-43-30-11-4-3-10-27(28)30/h1-13,18,20-21,29,36H,14-17,19H2,(H3,34,35)/t29-/m0/s1

Standard InChI Key:  VQWVYUAACJVKFJ-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: 625.78

Molecular Weight (Monoisotopic): 625.1817

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 136.66

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.02

CX Basic pKa: 11.47

CX LogP: 3.48

CX LogD: 1.58

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.26

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