Ethyl (E)-4-(3-((2-((4-chlorophenyl)carbamoyl)hydrazono)methyl)-4-hydroxy-5-methylphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4213282

Chembl Id: CHEMBL4213282

PubChem CID: 145965332

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O4S

Molecular Weight: 502.00

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24ClN5O4S/c1-4-33-21(31)18-13(3)26-23(34)28-19(18)14-9-12(2)20(30)15(10-14)11-25-29-22(32)27-17-7-5-16(24)6-8-17/h5-11,19,30H,4H2,1-3H3,(H2,26,28,34)(H2,27,29,32)/b25-11+

Standard InChI Key:  DQLLFPUQMBFAIB-OPEKNORGSA-N

Alternative Forms

1. Parent:

   

   ALA4213282

   ---

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: 502.00

Molecular Weight (Monoisotopic): 501.1238

AlogP: 3.87

#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: 9.07

CX Basic pKa: 0.81

CX LogP: 3.99

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -1.58

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