SID17403244

ID: ALA1303557

Chembl Id: CHEMBL1303557

Cas Number: 63870-30-4

PubChem CID: 6441916

Max Phase: Preclinical

Molecular Formula: C17H17IN2O

Molecular Weight: 265.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21.[I-]

Standard InChI:  InChI=1S/C17H16N2O.HI/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H

Standard InChI Key:  ZXDQLNZKCFSRSS-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 265.34

Molecular Weight (Monoisotopic): 265.1335

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 29.05

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.91

CX LogD: -0.91

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays