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

ID: ALA4067445

Chembl Id: CHEMBL4067445

PubChem CID: 1280844

Max Phase: Preclinical

Molecular Formula: C17H18N2O3S2

Molecular Weight: 362.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Cc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)O)CO1

Standard InChI:  InChI=1S/C17H18N2O3S2/c1-17(2)8-11-12(9-22-17)24-14(13(11)15(20)21)19-16(23)18-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,20,21)(H2,18,19,23)

Standard InChI Key:  LEQCXQMANHJLGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4067445

   5,5-Dimethyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[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: 362.48

Molecular Weight (Monoisotopic): 362.0759

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 70.59

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.74

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.61

References

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

Source

Source(1):

• Patent Bioactivity Data