ID: ALA3402438

Max Phase: Preclinical

Molecular Formula: C33H35N5O5S

Molecular Weight: 613.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c1

Standard InChI:  InChI=1S/C33H35N5O5S/c34-31(35)27-13-6-10-24(18-27)19-30(37-44(41,42)29-16-15-25-11-4-5-12-26(25)20-29)32(39)38-17-7-14-28(21-38)36-33(40)43-22-23-8-2-1-3-9-23/h1-6,8-13,15-16,18,20,28,30,37H,7,14,17,19,21-22H2,(H3,34,35)(H,36,40)/t28-,30+/m1/s1

Standard InChI Key:  UKDJOYOHJVUIJF-DGPALRBDSA-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: 613.74

Molecular Weight (Monoisotopic): 613.2359

AlogP: 3.93

#Rotatable Bonds: 10

Polar Surface Area: 154.68

Molecular Species: BASE

HBA: 6

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: 3.51

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.02

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