(S)-N-(4-(aminomethyl)benzyl)-2-((R)-3-(4-ethoxyphenyl)-2-propionamidopropanamido)-3-phenylpropanamide

ID: ALA5277609

Chembl Id: CHEMBL5277609

Max Phase: Preclinical

Molecular Formula: C31H38N4O4

Molecular Weight: 530.67

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1

Standard InChI:  InChI=1S/C31H38N4O4/c1-3-29(36)34-28(19-23-14-16-26(17-15-23)39-4-2)31(38)35-27(18-22-8-6-5-7-9-22)30(37)33-21-25-12-10-24(20-32)11-13-25/h5-17,27-28H,3-4,18-21,32H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/t27-,28+/m0/s1

Standard InChI Key:  BCVMEJPYJNFSMU-WUFINQPMSA-N

Alternative Forms

1. Parent:

   

   ALA5277609

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.67

Molecular Weight (Monoisotopic): 530.2893

AlogP: 3.03

#Rotatable Bonds: 14

Polar Surface Area: 122.55

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 9.28

CX LogP: 3.18

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -0.57

References

1. 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(1):

• Scientific Literature