SID22407113

ID: ALA1521250

Chembl Id: CHEMBL1521250

PubChem CID: 4221279

Max Phase: Preclinical

Molecular Formula: C20H13Cl2N3O2

Molecular Weight: 398.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C20H13Cl2N3O2/c1-27-17-9-8-16-18(24-15-5-3-2-4-14(15)23-16)19(17)25-20(26)12-7-6-11(21)10-13(12)22/h2-10H,1H3,(H,25,26)

Standard InChI Key:  NAAZOUSRAVRLLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1521250

   2,4-dichloro-N-(2-methoxyphenazin-1-yl)benzamide

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: 398.25

Molecular Weight (Monoisotopic): 397.0385

AlogP: 5.35

#Rotatable Bonds: 3

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa: 2.31

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays