ID: ALA3400827

Max Phase: Preclinical

Molecular Formula: C31H40N6O4S

Molecular Weight: 592.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C31H40N6O4S/c1-2-3-4-7-15-34-31(39)37-18-16-36(17-19-37)30(38)28(21-23-9-8-12-26(20-23)29(32)33)35-42(40,41)27-14-13-24-10-5-6-11-25(24)22-27/h5-6,8-14,20,22,28,35H,2-4,7,15-19,21H2,1H3,(H3,32,33)(H,34,39)/t28-/m0/s1

Standard InChI Key:  ALULAPDKQUXDRO-NDEPHWFRSA-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: 592.77

Molecular Weight (Monoisotopic): 592.2832

AlogP: 3.45

#Rotatable Bonds: 12

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: 2.86

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -1.05

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