Ethyl 6-((dicyclohexylcarbamothioylthio)methyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4291192

PubChem CID: 145987129

Max Phase: Preclinical

Molecular Formula: C28H39N3O3S2

Molecular Weight: 529.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(CSC(=S)N(C2CCCCC2)C2CCCCC2)N(C)C(=O)NC1c1ccccc1

Standard InChI:  InChI=1S/C28H39N3O3S2/c1-3-34-26(32)24-23(30(2)27(33)29-25(24)20-13-7-4-8-14-20)19-36-28(35)31(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4,7-8,13-14,21-22,25H,3,5-6,9-12,15-19H2,1-2H3,(H,29,33)

Standard InChI Key:  SFSDEZDBRRMTRV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4291192

   ---

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: 529.77

Molecular Weight (Monoisotopic): 529.2433

AlogP: 6.19

#Rotatable Bonds: 7

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.35

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.82

References

1. Mostafa AS, Selim KB..  (2018)  Synthesis and anticancer activity of new dihydropyrimidinone derivatives.,  156  [PMID:30015070] [10.1016/j.ejmech.2018.07.004]

Source

Source(1):

• Scientific Literature