2-p-Fluoroanilino-3-(4-methoxycyclohexylimino)-5-(6-methoxy-3-pyridinyl)-3,5-dihydrophenazine

ID: ALA5172591

Chembl Id: CHEMBL5172591

PubChem CID: 168271160

Max Phase: Preclinical

Molecular Formula: C31H30FN5O2

Molecular Weight: 523.61

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c3c/c(=N\C4CCC(OC)CC4)c(Nc4ccc(F)cc4)cc-3nc3ccccc32)cn1

Standard InChI:  InChI=1S/C31H30FN5O2/c1-38-24-14-11-22(12-15-24)35-27-18-30-28(17-26(27)34-21-9-7-20(32)8-10-21)36-25-5-3-4-6-29(25)37(30)23-13-16-31(39-2)33-19-23/h3-10,13,16-19,22,24,34H,11-12,14-15H2,1-2H3/b35-27+

Standard InChI Key:  RDOLTSJROSPIKO-ROMHNNFLSA-N

Alternative Forms

1. Parent:

   

   ALA5172591

   ---

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: 523.61

Molecular Weight (Monoisotopic): 523.2384

AlogP: 6.27

#Rotatable Bonds: 6

Polar Surface Area: 73.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.49

CX LogP: 5.74

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.08

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