ID: ALA2322896

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N2

Molecular Weight: 376.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H25ClN2.ClH/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19;/h1-14,20-21,26H,15-18H2;1H/t20-,21+;/m1./s1

Standard InChI Key:  MDIWHQTUADQJAY-BHDTVMLSSA-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: 376.93

Molecular Weight (Monoisotopic): 376.1706

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.75

CX LogP: 5.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.45

References

1. Lorthiois E, Breitenstein W, Cumin F, Ehrhardt C, Francotte E, Jacoby E, Ostermann N, Sellner H, Kosaka T, Webb RL, Rigel DF, Hassiepen U, Richert P, Wagner T, Maibaum J..  (2013)  The discovery of novel potent trans-3,4-disubstituted pyrrolidine inhibitors of the human aspartic protease renin from in silico three-dimensional (3D) pharmacophore searches.,  56  (6): [PMID:23425156] [10.1021/jm3017078]

Source

Source(1):

• Scientific Literature