(R)-2-[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-butyric acid

ID: ALA352833

Chembl Id: CHEMBL352833

PubChem CID: 10785905

Max Phase: Preclinical

Molecular Formula: C18H22N2O5S

Molecular Weight: 378.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C18H22N2O5S/c1-13(2)17(18(21)22)20(12-14-5-4-10-19-11-14)26(23,24)16-8-6-15(25-3)7-9-16/h4-11,13,17H,12H2,1-3H3,(H,21,22)/t17-/m1/s1

Standard InChI Key:  DCRRGSLMQRNQCW-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA352833

   (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic 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: 378.45

Molecular Weight (Monoisotopic): 378.1249

AlogP: 2.39

#Rotatable Bonds: 8

Polar Surface Area: 96.80

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.97

CX Basic pKa: 4.81

CX LogP: 1.14

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.94

References

1. Jeng AY, Chou M, Parker DT..  (1998)  Sulfonamide-based hydroxamic acids as potent inhibitors of mouse macrophage metalloelastase.,  8  (8): [PMID:9871508] [10.1016/s0960-894x(98)00142-5]

Source

Source(1):

• Scientific Literature