N,5-bis(4-fluorophenyl)-3-isopropylimino-phenazin-2-amine

ID: ALA5189682

Chembl Id: CHEMBL5189682

PubChem CID: 634909

Max Phase: Preclinical

Molecular Formula: C27H22F2N4

Molecular Weight: 440.50

Names and Identifiers

Canonical SMILES:  CC(C)/N=c1\cc2n(-c3ccc(F)cc3)c3ccccc3nc-2cc1Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C27H22F2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+

Standard InChI Key:  BESASOBZONCYGL-BGABXYSRSA-N

Alternative Forms

1. Parent:

   

   ALA5189682

   N,5-Bis[4-fluorophenyl]-3,5-dihydro-3-[[1-methylethyl]imino]-2-phenazinamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.1813

AlogP: 6.46

#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: 6.65

CX LogP: 6.38

CX LogD: 6.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.94

References

1. 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