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

ID: ALA4087195

Chembl Id: CHEMBL4087195

PubChem CID: 137645064

Max Phase: Preclinical

Molecular Formula: C18H20N2O4S

Molecular Weight: 360.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Cc2c(sc(NC(=O)NCc3ccccc3)c2C(=O)O)CO1

Standard InChI:  InChI=1S/C18H20N2O4S/c1-18(2)8-12-13(10-24-18)25-15(14(12)16(21)22)20-17(23)19-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,21,22)(H2,19,20,23)

Standard InChI Key:  WJSLYCLZSOMHRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087195

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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: 360.44

Molecular Weight (Monoisotopic): 360.1144

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.73

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data