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

ID: ALA4206227

Chembl Id: CHEMBL4206227

PubChem CID: 145978333

Max Phase: Preclinical

Molecular Formula: C26H30ClN5O4S

Molecular Weight: 544.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C26H30ClN5O4S/c1-6-36-23(34)20-14(2)29-24(35)31-21(20)15-11-16(22(33)19(12-15)26(3,4)5)13-28-32-25(37)30-18-9-7-17(27)8-10-18/h7-13,21,33H,6H2,1-5H3,(H2,29,31,35)(H2,30,32,37)/b28-13+

Standard InChI Key:  UTFXUVCERVVHAN-XODNFHPESA-N

Alternative Forms

1. Parent:

   

   ALA4206227

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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: 544.08

Molecular Weight (Monoisotopic): 543.1707

AlogP: 4.85

#Rotatable Bonds: 6

Polar Surface Area: 124.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.34

CX Basic pKa: 1.46

CX LogP: 5.02

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -1.48

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