US9234000, 197

ID: ALA3911842

Chembl Id: CHEMBL3911842

PubChem CID: 71185740

Max Phase: Preclinical

Molecular Formula: C35H38N4O5

Molecular Weight: 594.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@H](O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H38N4O5/c1-2-44-29-19-17-24(18-20-29)21-30(38-33(41)28-11-7-4-8-12-28)34(42)39-31(32(40)27-9-5-3-6-10-27)35(43)37-23-26-15-13-25(22-36)14-16-26/h3-20,30-32,40H,2,21-23,36H2,1H3,(H,37,43)(H,38,41)(H,39,42)/t30-,31+,32-/m1/s1

Standard InChI Key:  BCBPQVFOASQXEY-YKILCQELSA-N

Alternative Forms

1. Parent:

   

   ALA3911842

   N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

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

Calculated Properties

Molecular Weight: 594.71

Molecular Weight (Monoisotopic): 594.2842

AlogP: 3.42

#Rotatable Bonds: 14

Polar Surface Area: 142.78

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.87

CX Basic pKa: 9.28

CX LogP: 3.42

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.38

References

1.  (2016)  Benzylamine derivatives as inhibitors of plasma kallikrein, 

2. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(2):

• Scientific Literature
• BindingDB Database