2-Chloro-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

ID: ALA2023284

Chembl Id: CHEMBL2023284

Cas Number: 82214-83-3

PubChem CID: 313128

Max Phase: Preclinical

Molecular Formula: C15H13ClO2

Molecular Weight: 260.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC1=C(Cl)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C15H13ClO2/c1-9(2)7-8-12-13(16)15(18)11-6-4-3-5-10(11)14(12)17/h3-7H,8H2,1-2H3

Standard InChI Key:  GTIOUUQHWVNUFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2023284

   2-Chloro-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

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: 260.72

Molecular Weight (Monoisotopic): 260.0604

AlogP: 3.91

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: 1.15

References

1. da Silva Júnior EN, de Melo IM, Diogo EB, Costa VA, de Souza Filho JD, Valença WO, Camara CA, de Oliveira RN, de Araujo AS, Emery FS, dos Santos MR, de Simone CA, Menna-Barreto RF, de Castro SL..  (2012)  On the search for potential anti-Trypanosoma cruzi drugs: synthesis and biological evaluation of 2-hydroxy-3-methylamino and 1,2,3-triazolic naphthoquinoidal compounds obtained by click chemistry reactions.,  52  [PMID:22483633] [10.1016/j.ejmech.2012.03.039]

2. Fiorito S, Epifano F, Bruyère C, Mathieu V, Kiss R, Genovese S..  (2014)  Growth inhibitory activity for cancer cell lines of lapachol and its natural and semi-synthetic derivatives.,  24  (2): [PMID:24374273] [10.1016/j.bmcl.2013.12.049]

Source

Source(1):

• Scientific Literature