ID: ALA233135

Max Phase: Preclinical

Molecular Formula: C34H49N5O2

Molecular Weight: 559.80

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H49N5O2/c1-25(2)16-22-38(23-17-26(3)4)33(41)29-12-15-31-32(24-29)39(21-9-20-37-18-7-6-8-19-37)34(36-31)35-30-13-10-28(11-14-30)27(5)40/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,36)

Standard InChI Key:  CXGYZUHRSDOJIS-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: 559.80

Molecular Weight (Monoisotopic): 559.3886

AlogP: 7.39

#Rotatable Bonds: 14

Polar Surface Area: 70.47

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.58

CX LogP: 6.61

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.36

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]

2. 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