(R)-3-(1-(2-(4-bromophenylthio)acetyl)-5-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-3-yl)-2Hchromen-2-one

ID: ALA3115516

PubChem CID: 76328705

Max Phase: Preclinical

Molecular Formula: C27H18BrF3N2O3S

Molecular Weight: 587.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccc(Br)cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C27H18BrF3N2O3S/c28-19-9-11-20(12-10-19)37-15-25(34)33-23(16-5-7-18(8-6-16)27(29,30)31)14-22(32-33)21-13-17-3-1-2-4-24(17)36-26(21)35/h1-13,23H,14-15H2/t23-/m1/s1

Standard InChI Key:  SUMWBCHCQBKPKM-HSZRJFAPSA-N

Molfile:  

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   45.8341   -7.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   50.7570   -7.7564    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3115516

   3-[(3R)-2-[2-(4-bromophenyl)sulfanylacetyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one

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

Calculated Properties

Molecular Weight: 587.42

Molecular Weight (Monoisotopic): 586.0174

AlogP: 7.04

#Rotatable Bonds: 5

Polar Surface Area: 62.88

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -1.32

References

1. Wu XQ, Huang C, Jia YM, Song BA, Li J, Liu XH..  (2014)  Novel coumarin-dihydropyrazole thio-ethanone derivatives: design, synthesis and anticancer activity.,  74  [PMID:24119869] [10.1016/j.ejmech.2013.06.014]

Source

Source(1):

• Scientific Literature