Ethyl (E)-4-(3-(tert-butyl)-4-hydroxy-5-((2-(methylcarbamothioyl)hydrazono)methyl)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4211115

Chembl Id: CHEMBL4211115

PubChem CID: 145965018

Max Phase: Preclinical

Molecular Formula: C21H29N5O4S

Molecular Weight: 447.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H29N5O4S/c1-7-30-18(28)15-11(2)24-19(29)25-16(15)12-8-13(10-23-26-20(31)22-6)17(27)14(9-12)21(3,4)5/h8-10,16,27H,7H2,1-6H3,(H2,22,26,31)(H2,24,25,29)/b23-10+

Standard InChI Key:  WQEIUGBUEXIEAV-AUEPDCJTSA-N

Alternative Forms

1. Parent:

   

   ALA4211115

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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: 447.56

Molecular Weight (Monoisotopic): 447.1940

AlogP: 2.31

#Rotatable Bonds: 5

Polar Surface Area: 124.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: 1.84

CX LogP: 2.40

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.20

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