ID: ALA233758

Max Phase: Preclinical

Molecular Formula: C34H50N6O2

Molecular Weight: 574.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C34H50N6O2/c1-25(2)16-22-39(23-17-26(3)4)33(42)28-12-15-30-31(24-28)40(21-9-20-38-18-7-6-8-19-38)34(37-30)36-29-13-10-27(11-14-29)32(41)35-5/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,41)(H,36,37)

Standard InChI Key:  DADQHECQKQBHAW-UHFFFAOYSA-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: 574.81

Molecular Weight (Monoisotopic): 574.3995

AlogP: 6.55

#Rotatable Bonds: 14

Polar Surface Area: 82.50

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.58

CX LogP: 6.13

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.43

References

1. Poitout L, Brault V, Sackur C, Bernetière S, Camara J, Plas P, Roubert P..  (2007)  Identification of a novel series of benzimidazoles as potent and selective antagonists of the human melanocortin-4 receptor.,  17  (16): [PMID:17574418] [10.1016/j.bmcl.2007.06.010]

Source

Source(1):

• Scientific Literature