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

ID: ALA4207694

Chembl Id: CHEMBL4207694

PubChem CID: 145977941

Max Phase: Preclinical

Molecular Formula: C26H31N5O4S

Molecular Weight: 509.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=S)Nc2ccccc2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C26H31N5O4S/c1-6-35-23(33)20-15(2)28-24(34)30-21(20)16-12-17(22(32)19(13-16)26(3,4)5)14-27-31-25(36)29-18-10-8-7-9-11-18/h7-14,21,32H,6H2,1-5H3,(H2,28,30,34)(H2,29,31,36)/b27-14+

Standard InChI Key:  ACMQJDLSOKOXCJ-MZJWZYIUSA-N

Alternative Forms

1. Parent:

   

   ALA4207694

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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: 509.63

Molecular Weight (Monoisotopic): 509.2097

AlogP: 4.20

#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: 1.78

CX LogP: 4.42

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -1.36

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