methyl 2-(2-(2-(4,6-dimethylpyrimidin-2-ylthio)acetoxy)acetamido)benzoate

ID: ALA436500

Chembl Id: CHEMBL436500

PubChem CID: 1136480

Max Phase: Preclinical

Molecular Formula: C18H19N3O5S

Molecular Weight: 389.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1

Standard InChI:  InChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-7-5-4-6-13(14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22)

Standard InChI Key:  YAVBEQLSMFYZLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA436500

   Methyl 2-{[2-({2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate

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: 389.43

Molecular Weight (Monoisotopic): 389.1045

AlogP: 2.15

#Rotatable Bonds: 7

Polar Surface Area: 107.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.98

CX Basic pKa: 3.43

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.65

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

Source

Source(1):

• Scientific Literature