ID: ALA225085

Max Phase: Preclinical

Molecular Formula: C21H30ClNO4

Molecular Weight: 395.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O

Standard InChI:  InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)/t17-/m1/s1

Standard InChI Key:  UOGBJRPKRSUJRU-QGZVFWFLSA-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: 395.93

Molecular Weight (Monoisotopic): 395.1863

AlogP: 4.08

#Rotatable Bonds: 11

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.59

CX Basic pKa:

CX LogP: 4.24

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.10

References

1. Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K..  (2007)  Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder.,  15  (1): [PMID:17070062] [10.1016/j.bmc.2006.10.002]

Source

Source(1):

• Scientific Literature