(S)-2-((R)-2-(2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-3-phenylpropanoic acid

ID: ALA4747528

Chembl Id: CHEMBL4747528

PubChem CID: 162650704

Max Phase: Preclinical

Molecular Formula: C17H24N2O5

Molecular Weight: 336.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C17H24N2O5/c1-11(2)8-13(10-15(20)19-24)16(21)18-14(17(22)23)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t13-,14+/m1/s1

Standard InChI Key:  TYZVGHNHMXVHTN-KGLIPLIRSA-N

Alternative Forms

1. Parent:

   

   ALA4747528

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.39

Molecular Weight (Monoisotopic): 336.1685

AlogP: 1.36

#Rotatable Bonds: 9

Polar Surface Area: 115.73

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: ┄

CX LogP: 1.63

CX LogD: -1.54

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.40

Np Likeness Score: 0.21

References

1. Gona K,Toczek J,Ye Y,Sanzida N,Golbazi A,Boodagh P,Salarian M,Jung JJ,Rajendran S,Kukreja G,Wu TL,Devel L,Sadeghi MM.  (2020)  Hydroxamate-Based Selective Macrophage Elastase (MMP-12) Inhibitors and Radiotracers for Molecular Imaging.,  63  (23): [PMID:33206510] [10.1021/acs.jmedchem.0c01514]

Source

Source(1):

• Scientific Literature