1-(bromo(1-naphthyl)methyl)naphthalene

ID: ALA512832

Chembl Id: CHEMBL512832

Cas Number: 5467-20-9

PubChem CID: 231626

Max Phase: Preclinical

Molecular Formula: C21H15Br

Molecular Weight: 347.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-28081 | 1-(bromo(1-naphthyl)methyl)naphthalene|5467-20-9|NSC28081|NSC-28081|1,1'-(Bromomethylene)dinaphthalene|CHEMBL512832|1-[bromo(naphthalen-1-yl)methyl]naphthalene|dinaphthylbromomethane|NCIStruc1_001175|NCIStruc2_001236|SCHEMBL11444158|DTXSID10969957|NCI28081|BDBM50262189|CCG-36823|NCGC00013347|NCGC00013347-02|NCGC00096464-01|NCI60_002284

Canonical SMILES:  BrC(c1cccc2ccccc12)c1cccc2ccccc12

Standard InChI:  InChI=1S/C21H15Br/c22-21(19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21H

Standard InChI Key:  JTXUIHPHBAGZMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA512832

   1-(Bromo(1-naphthyl)methyl)naphthalene

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: 347.26

Molecular Weight (Monoisotopic): 346.0357

AlogP: 6.48

#Rotatable Bonds: 2

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.36

Np Likeness Score: -0.23

References

1. Schlicker C, Rauch A, Hess KC, Kachholz B, Levin LR, Buck J, Steegborn C..  (2008)  Structure-based development of novel adenylyl cyclase inhibitors.,  51  (15): [PMID:18630896] [10.1021/jm800481q]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays