ID: ALA89980

Max Phase: Preclinical

Molecular Formula: C21H27Cl2NO

Molecular Weight: 343.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccccc2Cl)C1=O.Cl

Standard InChI:  InChI=1S/C21H26ClNO.ClH/c1-23(2)14-13-21(18-8-4-5-9-18)12-11-17(20(21)24)15-16-7-3-6-10-19(16)22;/h3,6-8,10,15H,4-5,9,11-14H2,1-2H3;1H/b17-15+;

Standard InChI Key:  COWFBCZOUKVQRB-INTLEYBYSA-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: 343.90

Molecular Weight (Monoisotopic): 343.1703

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 5.27

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: 0.09

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