(3-Isopropylimino-5-phenyl-3,5-dihydro-phenazin-2-yl)-phenyl-amine

ID: ALA152430

Chembl Id: CHEMBL152430

Cas Number: 90690-82-7

PubChem CID: 473667

Max Phase: Preclinical

Molecular Formula: C27H24N4

Molecular Weight: 404.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1

Standard InChI:  InChI=1S/C27H24N4/c1-19(2)28-24-18-27-25(17-23(24)29-20-11-5-3-6-12-20)30-22-15-9-10-16-26(22)31(27)21-13-7-4-8-14-21/h3-19,29H,1-2H3/b28-24+

Standard InChI Key:  SJEQTHLHNYYKDS-ZZIIXHQDSA-N

Alternative Forms

1. Parent:

   

   ALA152430

   2-Phenazinamine, 3,5-dihydro-3-[(1-methylethyl)imino]-N,5-diphenyl-

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: 404.52

Molecular Weight (Monoisotopic): 404.2001

AlogP: 6.18

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.39

CX LogP: 6.10

CX LogD: 5.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.72

References

1. O'Sullivan JF, Conalty ML, Morrison NE..  (1988)  Clofazimine analogues active against a clofazimine-resistant organism.,  31  (3): [PMID:3279207] [10.1021/jm00398a013]

2. Zhang X, Shi Y, Guo Z, Zhao X, Wu J, Cao S, Liu Y, Li Y, Huang W, Wang Y, Liu Q, Li Y, Song D..  (2022)  Clofazimine derivatives as potent broad-spectrum antiviral agents with dual-target mechanism.,  234  [PMID:35279610] [10.1016/j.ejmech.2022.114209]

Source

Source(1):

• Scientific Literature