ID: ALA4778839

Max Phase: Preclinical

Molecular Formula: C21H22ClN5

Molecular Weight: 379.89

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2

Standard InChI:  InChI=1S/C21H22ClN5/c22-17-7-8-18-16(14-17)4-3-6-20-24-25-21(27(18)20)15-9-12-26(13-10-15)19-5-1-2-11-23-19/h1-2,5,7-8,11,14-15H,3-4,6,9-10,12-13H2

Standard InChI Key:  RCCFFEIBQPCVBO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.89

Molecular Weight (Monoisotopic): 379.1564

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.45

CX LogP: 4.13

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -2.04

References

1. Bozó É,Baska F,Lövei K,Szántó G,Domány-Kovács K,Kurkó D,Szondiné Kordás K,Szokoli T,Bata I.  (2020)  New V1a receptor antagonist. Part 2. Identification and optimization of triazolobenzazepines.,  30  (18.0): [PMID:32731087] [10.1016/j.bmcl.2020.127417]

2. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature