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

ID: ALA4215011

Chembl Id: CHEMBL4215011

PubChem CID: 145972530

Max Phase: Preclinical

Molecular Formula: C27H33N5O6

Molecular Weight: 523.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=O)Nc2cccc(OC)c2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C27H33N5O6/c1-7-38-24(34)21-15(2)29-25(35)31-22(21)16-11-17(23(33)20(12-16)27(3,4)5)14-28-32-26(36)30-18-9-8-10-19(13-18)37-6/h8-14,22,33H,7H2,1-6H3,(H2,29,31,35)(H2,30,32,36)/b28-14+

Standard InChI Key:  PFRVCGZEAFYVOV-CCVNUDIWSA-N

Alternative Forms

1. Parent:

   

   ALA4215011

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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: 523.59

Molecular Weight (Monoisotopic): 523.2431

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 150.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.34

CX Basic pKa: 1.01

CX LogP: 3.37

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.28

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