ID: ALA433382

Max Phase: Preclinical

Molecular Formula: C22H28ClNO3

Molecular Weight: 353.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCC1(C2=CCCC2)CC/C(=C\c2ccc3c(c2)OCO3)C1=O.Cl

Standard InChI:  InChI=1S/C22H27NO3.ClH/c1-23(2)12-11-22(18-5-3-4-6-18)10-9-17(21(22)24)13-16-7-8-19-20(14-16)26-15-25-19;/h5,7-8,13-14H,3-4,6,9-12,15H2,1-2H3;1H/b17-13+;

Standard InChI Key:  VWVZMACZKQFTOR-IWSIBTJSSA-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: 353.46

Molecular Weight (Monoisotopic): 353.1991

AlogP: 4.21

#Rotatable Bonds: 5

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 4.29

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.61

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