ID: ALA421178

Max Phase: Preclinical

Molecular Formula: C22H30ClNO2

Molecular Weight: 339.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(/C=C2\CCC(CCN(C)C)(C3=CCCC3)C2=O)c1.Cl

Standard InChI:  InChI=1S/C22H29NO2.ClH/c1-23(2)14-13-22(19-8-4-5-9-19)12-11-18(21(22)24)15-17-7-6-10-20(16-17)25-3;/h6-8,10,15-16H,4-5,9,11-14H2,1-3H3;1H/b18-15+;

Standard InChI Key:  DQWLPGNMIPWHGK-FLNCGGNMSA-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: 339.48

Molecular Weight (Monoisotopic): 339.2198

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 4.51

CX LogD: 2.86

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: 0.39

References

1. Chen H, Ji Z, Wong LK, Siuda JF, Narayanan VL.  (1994)  2-(1-Cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]-5-(E)-benzylidene cyclopentanone hydrochlorides: a new series of moderate cytotoxic agents,  4  (22): [10.1016/S0960-894X(01)80700-9]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays