ID: ALA5173971

Max Phase: Preclinical

Molecular Formula: C27H22FN5O

Molecular Weight: 451.51

Representations

Canonical SMILES:  COc1ccc(-n2c3c/c(=N\C4CC4)c(Nc4ccc(F)cc4)cc-3nc3ccccc32)cn1

Standard InChI:  InChI=1S/C27H22FN5O/c1-34-27-13-12-20(16-29-27)33-25-5-3-2-4-21(25)32-24-14-22(30-18-8-6-17(28)7-9-18)23(15-26(24)33)31-19-10-11-19/h2-9,12-16,19,30H,10-11H2,1H3/b31-23+

Standard InChI Key:  ZZEAJKXAIYFJMA-UQRQXUALSA-N

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

Properties

Molecular Weight: 451.51

Molecular Weight (Monoisotopic): 451.1808

AlogP: 5.48

#Rotatable Bonds: 5

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: 6.35

CX LogP: 5.15

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.27

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