ID: ALA233372

Max Phase: Preclinical

Molecular Formula: C35H50N4O2

Molecular Weight: 558.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C35H50N4O2/c1-26(2)16-22-38(23-17-27(3)4)35(41)31-14-15-32-33(25-31)39(21-9-20-37-18-7-6-8-19-37)34(36-32)24-29-10-12-30(13-11-29)28(5)40/h10-15,25-27H,6-9,16-24H2,1-5H3

Standard InChI Key:  JPIRXQSZJGNFKV-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: 558.81

Molecular Weight (Monoisotopic): 558.3934

AlogP: 7.24

#Rotatable Bonds: 14

Polar Surface Area: 58.44

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.64

CX LogP: 6.45

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.29

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