(S)-3-((3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-3-(3-o-tolylureido)propanamide

ID: ALA2263209

Chembl Id: CHEMBL2263209

PubChem CID: 76308582

Max Phase: Preclinical

Molecular Formula: C19H27N3O6

Molecular Weight: 393.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(N)=O)NC(=O)Nc1ccccc1C

Standard InChI:  InChI=1S/C19H27N3O6/c1-10-7-5-6-8-11(10)21-18(24)22-12(9-13(20)23)14-15(25-4)16-17(26-14)28-19(2,3)27-16/h5-8,12,14-17H,9H2,1-4H3,(H2,20,23)(H2,21,22,24)/t12-,14+,15-,16+,17+/m0/s1

Standard InChI Key:  YPUWAEPBKNUPCM-BMQFZULRSA-N

Alternative Forms

1. Parent:

   

   ALA2263209

   (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylphenyl)carbamoylamino]propanamide

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: 393.44

Molecular Weight (Monoisotopic): 393.1900

AlogP: 1.25

#Rotatable Bonds: 6

Polar Surface Area: 121.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.05

References

1. Arora K, Mishra R, Tripathi R, Srivastava AK, Walter RD.  (2004)  GLUTATHIONE SYNTHESIS IN FILARIAL WORMS: AN ATTRACTIVE TARGET FOR THE DESIGN AND SYNTHESIS OF NEW ANTIFILARIALS,  13  (8): [10.1007/s00044-004-0111-x]

Source

Source(1):

• Scientific Literature