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

ID: ALA4105037

Chembl Id: CHEMBL4105037

PubChem CID: 46916265

Max Phase: Preclinical

Molecular Formula: C18H18N2O5S

Molecular Weight: 374.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Cc2c(sc(NC(=O)NC(=O)c3ccccc3)c2C(=O)O)CO1

Standard InChI:  InChI=1S/C18H18N2O5S/c1-18(2)8-11-12(9-25-18)26-15(13(11)16(22)23)20-17(24)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,24)

Standard InChI Key:  LAAGTILBQXJMHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4105037

   2-(3-Benzoylureido)-5,5-dimethyl-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: 374.42

Molecular Weight (Monoisotopic): 374.0936

AlogP: 3.26

#Rotatable Bonds: 3

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.73

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Patent Bioactivity Data