Ethyl (E)-4-(3-(tert-butyl)-5-((2-carbamothioylhydrazono)methyl)-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4212739

Chembl Id: CHEMBL4212739

PubChem CID: 145965552

Max Phase: Preclinical

Molecular Formula: C20H27N5O4S

Molecular Weight: 433.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(N)=S)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C20H27N5O4S/c1-6-29-17(27)14-10(2)23-19(28)24-15(14)11-7-12(9-22-25-18(21)30)16(26)13(8-11)20(3,4)5/h7-9,15,26H,6H2,1-5H3,(H3,21,25,30)(H2,23,24,28)/b22-9+

Standard InChI Key:  WVNCLHLCVQUJIT-LSFURLLWSA-N

Alternative Forms

1. Parent:

   

   ALA4212739

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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: 433.53

Molecular Weight (Monoisotopic): 433.1784

AlogP: 2.05

#Rotatable Bonds: 5

Polar Surface Area: 138.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.35

CX Basic pKa: 1.81

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: -1.21

References

1.  (2016)  7  (12): [10.1039/C6MD00447D]

2. Saquib M, Ansari MI, Johnson CR, Khatoon S, Kamil Hussain M, Coop A..  (2019)  Recent advances in the targeting of human DNA ligase I as a potential new strategy for cancer treatment.,  182  [PMID:31499361] [10.1016/j.ejmech.2019.111657]

Source

Source(1):

• Scientific Literature