2-Benzylamino-3-isopropylimino-5-phenyl-3,5-dihydrophenazine

ID: ALA5206254

Chembl Id: CHEMBL5206254

PubChem CID: 168297629

Max Phase: Preclinical

Molecular Formula: C28H26N4

Molecular Weight: 418.54

Names and Identifiers

Canonical SMILES:  CC(C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1NCc1ccccc1

Standard InChI:  InChI=1S/C28H26N4/c1-20(2)30-25-18-28-26(17-24(25)29-19-21-11-5-3-6-12-21)31-23-15-9-10-16-27(23)32(28)22-13-7-4-8-14-22/h3-18,20,29H,19H2,1-2H3/b30-25+

Standard InChI Key:  PRXOTEPJXYLLND-QCWLDUFUSA-N

Alternative Forms

1. Parent:

   

   ALA5206254

   ---

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: 418.54

Molecular Weight (Monoisotopic): 418.2157

AlogP: 6.05

#Rotatable Bonds: 5

Polar Surface Area: 42.21

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 6.18

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.80

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