1-cyclopropyl-6-fluoro-4-oxo-7-(4-((4-phenyl-3-((4-phenylpiperazin-1-yl)methyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5274932

Chembl Id: CHEMBL5274932

Max Phase: Preclinical

Molecular Formula: C37H39FN8O3S

Molecular Weight: 694.84

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C37H39FN8O3S/c38-31-21-29-32(44(27-11-12-27)23-30(35(29)47)36(48)49)22-33(31)43-19-15-41(16-20-43)25-45-37(50)46(28-9-5-2-6-10-28)34(39-45)24-40-13-17-42(18-14-40)26-7-3-1-4-8-26/h1-10,21-23,27H,11-20,24-25H2,(H,48,49)

Standard InChI Key:  IIRDPRXSMXTWMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274932

   ---

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: 694.84

Molecular Weight (Monoisotopic): 694.2850

AlogP: 4.99

#Rotatable Bonds: 9

Polar Surface Area: 95.01

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.39

CX Basic pKa: 6.22

CX LogP: 4.94

CX LogD: 4.00

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -1.35

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature