(E)-methyl 2-(3-((1-(4-chlorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(6H)-ylidene)methyl)-1H-indol-1-yl)acetate

ID: ALA4439880

Chembl Id: CHEMBL4439880

PubChem CID: 1895002

Max Phase: Preclinical

Molecular Formula: C22H16ClN3O4S

Molecular Weight: 453.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21

Standard InChI:  InChI=1S/C22H16ClN3O4S/c1-30-19(27)12-25-11-13(16-4-2-3-5-18(16)25)10-17-20(28)24-22(31)26(21(17)29)15-8-6-14(23)7-9-15/h2-11H,12H2,1H3,(H,24,28,31)/b17-10+

Standard InChI Key:  GRCQCTYYVWXQJH-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA4439880

   methyl (3-{(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.91

Molecular Weight (Monoisotopic): 453.0550

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 80.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.79

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data