(Z)-1-[[5-[2-(4-methoxyphenyl)-4-quinolyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylene-hex-4-en-2-one oxime

ID: ALA5183049

PubChem CID: 168278463

Max Phase: Preclinical

Molecular Formula: C31H27N5O2S

Molecular Weight: 533.66

Names and Identifiers

Canonical SMILES:  C=C(/C=C\C)/C(CSc1nnc(-c2cc(-c3ccc(OC)cc3)nc3ccccc23)n1-c1ccccc1)=N\O

Standard InChI:  InChI=1S/C31H27N5O2S/c1-4-10-21(2)29(35-37)20-39-31-34-33-30(36(31)23-11-6-5-7-12-23)26-19-28(22-15-17-24(38-3)18-16-22)32-27-14-9-8-13-25(26)27/h4-19,37H,2,20H2,1,3H3/b10-4-,35-29-

Standard InChI Key:  NAGGUQTYDIRZGO-OZPDOQDOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183049

   ---

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: 533.66

Molecular Weight (Monoisotopic): 533.1885

AlogP: 7.21

#Rotatable Bonds: 9

Polar Surface Area: 85.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.90

CX Basic pKa: 2.86

CX LogP: 7.33

CX LogD: 7.33

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.07

Np Likeness Score: -1.08

References

1. Neha K, Wakode S..  (2021)  Contemporary advances of cyclic molecules proposed for inflammation.,  221  [PMID:34029774] [10.1016/j.ejmech.2021.113493]

Source

Source(1):

• Scientific Literature