Ethyl 4-(3-hydroxyphenyl)-6-methyl-1-(4-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4285478

Chembl Id: CHEMBL4285478

PubChem CID: 145991745

Max Phase: Preclinical

Molecular Formula: C20H19N3O5S

Molecular Weight: 413.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N(O)C(=S)NC1c1cccc(-c2ccc([N+](=O)[O-])cc2)c1

Standard InChI:  InChI=1S/C20H19N3O5S/c1-3-28-19(24)17-12(2)22(25)20(29)21-18(17)15-6-4-5-14(11-15)13-7-9-16(10-8-13)23(26)27/h4-11,18,25H,3H2,1-2H3,(H,21,29)

Standard InChI Key:  NDOBFRNIAPVMPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285478

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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: 413.46

Molecular Weight (Monoisotopic): 413.1045

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 104.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -1.02

References

1. Gonçalves IL, Rockenbach L, das Neves GM, Göethel G, Nascimento F, Porto Kagami L, Figueiró F, Oliveira de Azambuja G, de Fraga Dias A, Amaro A, de Souza LM, da Rocha Pitta I, Avila DS, Kawano DF, Garcia SC, Battastini AMO, Eifler-Lima VL..  (2018)  Effect of N-1 arylation of monastrol on kinesin Eg5 inhibition in glioma cell lines.,  9  (6): [PMID:30108989] [10.1039/C8MD00095F]

Source

Source(1):

• Scientific Literature