ID: ALA4169590

Max Phase: Preclinical

Molecular Formula: C29H27N3O3S

Molecular Weight: 497.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1C1CC(c2ccc(OCc3ccccc3)cc2)=NN1c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C29H27N3O3S/c1-21-7-5-6-10-27(21)29-19-28(31-32(29)24-13-17-26(18-14-24)36(30,33)34)23-11-15-25(16-12-23)35-20-22-8-3-2-4-9-22/h2-18,29H,19-20H2,1H3,(H2,30,33,34)

Standard InChI Key:  KQJSMGRIECJFJA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.62

Molecular Weight (Monoisotopic): 497.1773

AlogP: 5.58

#Rotatable Bonds: 7

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: 4.20

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.30

References

1. Fioravanti R, Desideri N, Carta A, Atzori EM, Delogu I, Collu G, Loddo R..  (2017)  Inhibitors of Yellow Fever Virus replication based on 1,3,5-triphenyl-4,5-dihydropyrazole scaffold: Design, synthesis and antiviral evaluation.,  141  [PMID:29028528] [10.1016/j.ejmech.2017.09.060]

Source

Source(1):

• Scientific Literature