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

ID: ALA3115514

PubChem CID: 76310630

Max Phase: Preclinical

Molecular Formula: C25H23F3N2O3S

Molecular Weight: 488.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H23F3N2O3S/c1-2-3-12-34-15-23(31)30-21(16-8-10-18(11-9-16)25(26,27)28)14-20(29-30)19-13-17-6-4-5-7-22(17)33-24(19)32/h4-11,13,21H,2-3,12,14-15H2,1H3/t21-/m1/s1

Standard InChI Key:  IFOSUKRGFQIQPG-OAQYLSRUSA-N

Molfile:  

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   47.1004   -7.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6155   -7.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.9209   -7.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2565   -8.1703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3115514

   3-[(3R)-2-(2-butylsulfanylacetyl)-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: 488.53

Molecular Weight (Monoisotopic): 488.1381

AlogP: 6.02

#Rotatable Bonds: 7

Polar Surface Area: 62.88

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.20

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