SID24827357

ID: ALA1366942

Chembl Id: CHEMBL1366942

PubChem CID: 16195997

Max Phase: Preclinical

Molecular Formula: C29H25ClN2

Molecular Weight: 401.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc2)cc1.[Cl-]

Standard InChI:  InChI=1S/C29H25N2.ClH/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25;/h3-21H,1-2H3;1H/q+1;/p-1

Standard InChI Key:  DNBGXCVAILAKLK-UHFFFAOYSA-M

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: 401.53

Molecular Weight (Monoisotopic): 401.2012

AlogP: 6.51

#Rotatable Bonds: 4

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays