methyl 2-(3-benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

ID: ALA4094878

Chembl Id: CHEMBL4094878

Cas Number: 713111-82-1

PubChem CID: 1251121

Max Phase: Preclinical

Molecular Formula: C19H20N2O4S2

Molecular Weight: 404.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2

Standard InChI:  InChI=1S/C19H20N2O4S2/c1-19(2)9-12-13(10-25-19)27-16(14(12)17(23)24-3)21-18(26)20-15(22)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,20,21,22,26)

Standard InChI Key:  HUGHJRAQIATCHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4094878

   Methyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

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: 404.51

Molecular Weight (Monoisotopic): 404.0864

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.74

References

1.  (2014)  Rab7 GTPase inhibitors and related methods of treatment, 

Source

Source(1):

• Patent Bioactivity Data