ID: ALA4794001

Max Phase: Preclinical

Molecular Formula: C21H25ClN4O

Molecular Weight: 384.91

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1N1CCN(C(=O)N2CCN(C)c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C21H25ClN4O/c1-16-5-3-4-6-18(16)24-10-12-25(13-11-24)21(27)26-14-9-23(2)20-15-17(22)7-8-19(20)26/h3-8,15H,9-14H2,1-2H3

Standard InChI Key:  KYXSSDCFALOZSR-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: 384.91

Molecular Weight (Monoisotopic): 384.1717

AlogP: 3.85

#Rotatable Bonds: 1

Polar Surface Area: 30.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.62

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.42

References

1. Szántó G,Makó A,Baska F,Bozó É,Domány-Kovács K,Kurkó D,Cselenyák A,Mohácsi R,Kordás KS,Bata I.  (2020)  New V1a receptor antagonist. Part 1. Synthesis and SAR development of urea derivatives.,  30  (18): [PMID:32736211] [10.1016/j.bmcl.2020.127416]

Source

Source(1):

• Scientific Literature