SID842939

ID: ALA1605795

Chembl Id: CHEMBL1605795

PubChem CID: 645210

Max Phase: Preclinical

Molecular Formula: C20H17FN2O5

Molecular Weight: 384.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1

Standard InChI:  InChI=1S/C20H17FN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14(21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)

Standard InChI Key:  QCGHTRAZOATGMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1605795

   4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester

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: 384.36

Molecular Weight (Monoisotopic): 384.1121

AlogP: 2.93

#Rotatable Bonds: 4

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays