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

ID: ALA5275833

Chembl Id: CHEMBL5275833

Max Phase: Preclinical

Molecular Formula: C33H39FN8O3S

Molecular Weight: 646.79

Names and Identifiers

Canonical SMILES:  CCn1c(CN2CCN(c3ccccc3)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S

Standard InChI:  InChI=1S/C33H39FN8O3S/c1-2-40-30(21-36-10-14-38(15-11-36)23-6-4-3-5-7-23)35-42(33(40)46)22-37-12-16-39(17-13-37)29-19-28-25(18-27(29)34)31(43)26(32(44)45)20-41(28)24-8-9-24/h3-7,18-20,24H,2,8-17,21-22H2,1H3,(H,44,45)

Standard InChI Key:  KNSLWCJEQSMRRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275833

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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: 646.79

Molecular Weight (Monoisotopic): 646.2850

AlogP: 4.02

#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: 5.41

CX Basic pKa: 6.27

CX LogP: 3.60

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: -1.45

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