2-(3-benzoylthioureido)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

ID: ALA4065916

Chembl Id: CHEMBL4065916

PubChem CID: 46916266

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S2

Molecular Weight: 362.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCOC2)c1ccccc1

Standard InChI:  InChI=1S/C16H14N2O4S2/c19-13(9-4-2-1-3-5-9)17-16(23)18-14-12(15(20)21)10-6-7-22-8-11(10)24-14/h1-5H,6-8H2,(H,20,21)(H2,17,18,19,23)

Standard InChI Key:  OHWYZDOSPXBVBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4065916

   2-(3-benzoylthioureido)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

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: 362.43

Molecular Weight (Monoisotopic): 362.0395

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.74

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Patent Bioactivity Data