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

ID: ALA4290119

PubChem CID: 145987314

Max Phase: Preclinical

Molecular Formula: C27H32N4O4S2

Molecular Weight: 540.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccc(OC)cc3)CC2)N(C)C(=O)NC1c1ccccc1

Standard InChI:  InChI=1S/C27H32N4O4S2/c1-4-35-25(32)23-22(29(2)26(33)28-24(23)19-8-6-5-7-9-19)18-37-27(36)31-16-14-30(15-17-31)20-10-12-21(34-3)13-11-20/h5-13,24H,4,14-18H2,1-3H3,(H,28,33)

Standard InChI Key:  JTTMXLRQEJJUPZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4290119

   ---

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: 540.71

Molecular Weight (Monoisotopic): 540.1865

AlogP: 4.05

#Rotatable Bonds: 7

Polar Surface Area: 74.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa: 4.00

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.11

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