SID22413105

ID: ALA1481417

Chembl Id: CHEMBL1481417

Cas Number: 259-33-6

PubChem CID: 4054255

Max Phase: Preclinical

Molecular Formula: C13H8N4

Molecular Weight: 220.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2nc3cc4[nH]cnc4cc3nc2c1

Standard InChI:  InChI=1S/C13H8N4/c1-2-4-9-8(3-1)16-12-5-10-11(15-7-14-10)6-13(12)17-9/h1-7H,(H,14,15)

Standard InChI Key:  DANKXLZZVSVLCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1481417

   1H-imidazo[4,5-b]phenazine

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: 220.24

Molecular Weight (Monoisotopic): 220.0749

AlogP: 2.66

#Rotatable Bonds: ┄

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: 5.54

CX LogP: 2.35

CX LogD: 2.34

Aromatic Rings: 4

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

2. Mahran AM, Ragab SSh, Hashem AI, Ali MM, Nada AA..  (2015)  Synthesis and antiproliferative activity of novel polynuclear heterocyclic compounds derived from 2,3-diaminophenazine.,  90  [PMID:25497130] [10.1016/j.ejmech.2013.12.007]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays