SID24806220

ID: ALA1334185

Chembl Id: CHEMBL1334185

PubChem CID: 767837

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O3

Molecular Weight: 345.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2

Standard InChI Key:  XWLKCYUAGDQDCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1334185

   (4-Chloro-3-nitrophenyl)(4-phenylpiperazin-1-yl)methanone

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

Calculated Properties

Molecular Weight: 345.79

Molecular Weight (Monoisotopic): 345.0880

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 66.69

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

2. Povedano JM,Rallabandi R,Bai X,Ye X,Liou J,Chen H,Kim J,Xie Y,Posner B,Rice L,De Brabander JK,McFadden DG.  (2020)  A Multipronged Approach Establishes Covalent Modification of β-Tubulin as the Mode of Action of Benzamide Anti-cancer Toxins.,  63  (22): [PMID:33180487] [10.1021/acs.jmedchem.0c01482]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays