(Z)-5-((1H-indol-2-yl)methylene)-1-(4-chlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA3310467

Chembl Id: CHEMBL3310467

PubChem CID: 136074339

Max Phase: Preclinical

Molecular Formula: C19H12ClN3O2S

Molecular Weight: 381.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C19H12ClN3O2S/c20-12-5-7-14(8-6-12)23-18(25)15(17(24)22-19(23)26)10-13-9-11-3-1-2-4-16(11)21-13/h1-10,21H,(H,22,24,26)/b15-10-

Standard InChI Key:  NMOVXTOKZNAGGH-GDNBJRDFSA-N

Alternative Forms

1. Parent:

   

   ALA3310467

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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: 381.84

Molecular Weight (Monoisotopic): 381.0339

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 65.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.38

References

1. Perdih A, Hrast M, Barreteau H, Gobec S, Wolber G, Solmajer T..  (2014)  Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF).,  22  (15): [PMID:24953950] [10.1016/j.bmc.2014.05.058]

Source

Source(1):

• Scientific Literature