5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA5208063

Chembl Id: CHEMBL5208063

PubChem CID: 168297480

Max Phase: Preclinical

Molecular Formula: C24H22N4O2S

Molecular Weight: 430.53

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CC)C1=S

Standard InChI:  InChI=1S/C24H22N4O2S/c1-3-26-22(29)20(23(30)27(4-2)24(26)31)15-18-16-28(19-13-9-6-10-14-19)25-21(18)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3

Standard InChI Key:  BRXABVXVKWHMFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208063

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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: 430.53

Molecular Weight (Monoisotopic): 430.1463

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.29

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.61

References

1. Lee SY, Namasivayam V, Boshta NM, Perotti A, Mirza S, Bua S, Supuran CT, Müller CE..  (2021)  Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy.,  12  (7.0): [PMID:34355184] [10.1039/D1MD00117E]

Source

Source(1):

• Scientific Literature