(R)-3-(furan-3-carboxamido)-2-(2-methylphenylsulfonamido)propanoic acid

ID: ALA561126

Chembl Id: CHEMBL561126

PubChem CID: 45268344

Max Phase: Preclinical

Molecular Formula: C15H16N2O6S

Molecular Weight: 352.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccoc1)C(=O)O

Standard InChI:  InChI=1S/C15H16N2O6S/c1-10-4-2-3-5-13(10)24(21,22)17-12(15(19)20)8-16-14(18)11-6-7-23-9-11/h2-7,9,12,17H,8H2,1H3,(H,16,18)(H,19,20)/t12-/m1/s1

Standard InChI Key:  MSIZOHMWLYMHPV-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA561126

   (R)-3-(furan-3-carboxamido)-2-(2-methylphenylsulfonamido)propanoic 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: 352.37

Molecular Weight (Monoisotopic): 352.0729

AlogP: 0.75

#Rotatable Bonds: 7

Polar Surface Area: 125.71

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.40

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: -2.38

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.97

References

1. Elliot D, Henshaw E, MacFaul PA, Morley AD, Newham P, Oldham K, Page K, Rankine N, Sharpe P, Ting A, Wood CM..  (2009)  Novel inhibitors of the alphavbeta3 integrin--lead identification strategy.,  19  (16): [PMID:19574045] [10.1016/j.bmcl.2009.06.041]

Source

Source(1):

• Scientific Literature