2-(3,4-Dimethoxy-benzylidene)-3,4-dihydro-2H-naphthalen-1-one

ID: ALA319931

Chembl Id: CHEMBL319931

Cas Number: 130689-14-4

PubChem CID: 756926

Max Phase: Preclinical

Molecular Formula: C19H18O3

Molecular Weight: 294.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC

Standard InChI:  InChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+

Standard InChI Key:  GAWLBBIQPOSEMR-RVDMUPIBSA-N

Alternative Forms

1. Parent:

   

   ALA319931

   2-(3,4-Dimethoxy benzylidene)-1-tetralone

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: 294.35

Molecular Weight (Monoisotopic): 294.1256

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.19

References

1. Dimmock JR, Zello GA, Oloo EO, Quail JW, Kraatz HB, Perjési P, Aradi F, Takács-Novák K, Allen TM, Santos CL, Balzarini J, De Clercq E, Stables JP..  (2002)  Correlations between cytotoxicity and topography of some 2-arylidenebenzocycloalkanones determined by X-ray crystallography.,  45  (14): [PMID:12086496] [10.1021/jm010559p]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays