ID: ALA328503

Max Phase: Preclinical

Molecular Formula: C22H29BrClNO2

Molecular Weight: 418.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\CCC(CCN(C)C)(C3=CCCC3)C2=O)cc1Br.Cl

Standard InChI:  InChI=1S/C22H28BrNO2.ClH/c1-24(2)13-12-22(18-6-4-5-7-18)11-10-17(21(22)25)14-16-8-9-20(26-3)19(23)15-16;/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3;1H/b17-14+;

Standard InChI Key:  GRAGNGDPFTWMFH-KLSJZZFUSA-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: 418.38

Molecular Weight (Monoisotopic): 417.1303

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 5.28

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: 0.47

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