ID: ALA1834180

Max Phase: Preclinical

Molecular Formula: C27H37N3O2

Molecular Weight: 435.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1

Standard InChI:  InChI=1S/C27H37N3O2/c1-29(2)19-9-5-8-12-26(31)28-24-16-13-23(20-24)27(32)30(3)25-17-14-22(15-18-25)21-10-6-4-7-11-21/h4,6-7,10-11,14-15,17-18,23-24H,5,8-9,12-13,16,19-20H2,1-3H3,(H,28,31)/t23-,24+/m1/s1

Standard InChI Key:  NZVLYMJHQXCHFY-RPWUZVMVSA-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: 435.61

Molecular Weight (Monoisotopic): 435.2886

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 4.02

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.96

References

1. Kley JT, Mack J, Hamilton B, Scheuerer S, Redemann N..  (2011)  Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure.,  21  (19): [PMID:21873051] [10.1016/j.bmcl.2011.07.083]

2.  (2017)  Cyclopentanecarboxamide derivatives, medicaments containing such compounds and their use, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data