Ethyl (E)-4-(3-((2-carbamothioylhydrazono)methyl)-4-hydroxy-5-methylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4204954

Chembl Id: CHEMBL4204954

PubChem CID: 145977079

Max Phase: Preclinical

Molecular Formula: C17H21N5O4S

Molecular Weight: 391.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H21N5O4S/c1-4-26-15(24)12-9(3)20-17(25)21-13(12)10-5-8(2)14(23)11(6-10)7-19-22-16(18)27/h5-7,13,23H,4H2,1-3H3,(H3,18,22,27)(H2,20,21,25)/b19-7+

Standard InChI Key:  VHMMCMXYSJVDGM-FBCYGCLPSA-N

Alternative Forms

1. Parent:

   

   ALA4204954

   ---

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: 391.45

Molecular Weight (Monoisotopic): 391.1314

AlogP: 1.06

#Rotatable Bonds: 5

Polar Surface Area: 138.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.08

CX Basic pKa: 1.69

CX LogP: 1.14

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.22

Np Likeness Score: -1.34

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