ID: ALA3403530

Max Phase: Preclinical

Molecular Formula: C30H35N5O5S

Molecular Weight: 577.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C30H35N5O5S/c1-21-12-14-26(15-13-21)41(38,39)34-27(18-23-9-5-10-24(17-23)28(31)32)29(36)35-16-6-11-25(19-35)33-30(37)40-20-22-7-3-2-4-8-22/h2-5,7-10,12-15,17,25,27,34H,6,11,16,18-20H2,1H3,(H3,31,32)(H,33,37)/t25-,27-/m0/s1

Standard InChI Key:  FDMCELUWEUVTNC-BDYUSTAISA-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: 577.71

Molecular Weight (Monoisotopic): 577.2359

AlogP: 3.09

#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: 10.33

CX Basic pKa: 11.49

CX LogP: 3.02

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.09

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