3-{2-[5-(2-chloroquinolin-3-yl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-6-iodo-2H-chromen-2-one

ID: ALA5290092

Max Phase: Preclinical

Molecular Formula: C30H17ClFIN4O2S

Molecular Weight: 678.91

Names and Identifiers

Canonical SMILES:  O=c1oc2ccc(I)cc2cc1-c1csc(N2N=C(c3ccccc3F)CC2c2cc3ccccc3nc2Cl)n1

Standard InChI:  InChI=1S/C30H17ClFIN4O2S/c31-28-21(12-16-5-1-4-8-23(16)34-28)26-14-24(19-6-2-3-7-22(19)32)36-37(26)30-35-25(15-40-30)20-13-17-11-18(33)9-10-27(17)39-29(20)38/h1-13,15,26H,14H2

Standard InChI Key:  OOUKJCDJVHDJQS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290092

   ---

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: 678.91

Molecular Weight (Monoisotopic): 677.9790

AlogP: 8.22

#Rotatable Bonds: 4

Polar Surface Area: 71.59

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.05

CX LogP: 8.68

CX LogD: 8.68

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -1.45

References

1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature