ID: ALA4524539

Max Phase: Preclinical

Molecular Formula: C25H28N4O

Molecular Weight: 400.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3cccnc3)cn1)C2

Standard InChI:  InChI=1S/C25H28N4O/c1-28(2)17-18-6-7-20-14-23(10-8-19(20)13-18)29(3)25(30)24-11-9-22(16-27-24)21-5-4-12-26-15-21/h4-7,9,11-13,15-16,23H,8,10,14,17H2,1-3H3/t23-/m0/s1

Standard InChI Key:  KSEFINYTLYHJHP-QHCPKHFHSA-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: 400.53

Molecular Weight (Monoisotopic): 400.2263

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 3.37

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.13

References

1. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature