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

ID: ALA3115513

PubChem CID: 76328704

Max Phase: Preclinical

Molecular Formula: C25H17F3N4O3S

Molecular Weight: 510.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ncccn1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C25H17F3N4O3S/c26-25(27,28)18-8-3-2-7-16(18)20-13-19(17-12-15-6-1-4-9-21(15)35-23(17)34)31-32(20)22(33)14-36-24-29-10-5-11-30-24/h1-12,20H,13-14H2/t20-/m1/s1

Standard InChI Key:  OVSRZCXYJCIYIQ-HXUWFJFHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3115513

   3-[(3R)-2-(2-pyrimidin-2-ylsulfanylacetyl)-3-[2-(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: 510.50

Molecular Weight (Monoisotopic): 510.0973

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 88.66

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.69

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.33

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