SID51089733

ID: ALA1335846

Chembl Id: CHEMBL1335846

PubChem CID: 12627143

Max Phase: Preclinical

Molecular Formula: C32H28ClNO4

Molecular Weight: 426.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3)c(-c3ccc(C)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C32H28N.ClHO4/c1-23-9-15-26(16-10-23)29-21-31(27-17-11-24(2)12-18-27)33(30-7-5-4-6-8-30)32(22-29)28-19-13-25(3)14-20-28;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1

Standard InChI Key:  YCEOWBGZYUGJRZ-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: 426.58

Molecular Weight (Monoisotopic): 426.2216

AlogP: 7.89

#Rotatable Bonds: 4

Polar Surface Area: 3.88

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays