ID: ALA328125

Max Phase: Preclinical

Molecular Formula: C21H28ClNO

Molecular Weight: 309.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O.Cl

Standard InChI:  InChI=1S/C21H27NO.ClH/c1-22(2)15-14-21(19-10-6-7-11-19)13-12-18(20(21)23)16-17-8-4-3-5-9-17;/h3-5,8-10,16H,6-7,11-15H2,1-2H3;1H/b18-16+;

Standard InChI Key:  XKGFNRZZCNVSQC-HYNBPGMHSA-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: 309.45

Molecular Weight (Monoisotopic): 309.2093

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 4.67

CX LogD: 3.02

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 0.55

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