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

ID: ALA5200072

Chembl Id: CHEMBL5200072

PubChem CID: 168290531

Max Phase: Preclinical

Molecular Formula: C27H24FN5O

Molecular Weight: 453.52

Names and Identifiers

Canonical SMILES:  CCC/N=c1\cc2n(-c3ccc(OC)nc3)c3ccccc3nc-2cc1Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C27H24FN5O/c1-3-14-29-22-16-26-24(15-23(22)31-19-10-8-18(28)9-11-19)32-21-6-4-5-7-25(21)33(26)20-12-13-27(34-2)30-17-20/h4-13,15-17,31H,3,14H2,1-2H3/b29-22+

Standard InChI Key:  ODLBOHAVGMIZII-QUPMIFSKSA-N

Alternative Forms

1. Parent:

   

   ALA5200072

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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: 453.52

Molecular Weight (Monoisotopic): 453.1965

AlogP: 5.73

#Rotatable Bonds: 6

Polar Surface Area: 64.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.86

CX LogP: 5.56

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.37

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