(S)-2-[((6S,7R,10S)-6-Hydroxycarbamoyl-7-isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexadeca-1(15),12(16),13-triene-10-carbonyl)-amino]-pentanedioic acid

ID: ALA4739996

Chembl Id: CHEMBL4739996

PubChem CID: 162645038

Max Phase: Preclinical

Molecular Formula: C25H35N3O9

Molecular Weight: 521.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO

Standard InChI:  InChI=1S/C25H35N3O9/c1-14(2)12-18-17(23(32)28-36)4-3-11-37-16-7-5-15(6-8-16)13-20(27-22(18)31)24(33)26-19(25(34)35)9-10-21(29)30/h5-8,14,17-20,36H,3-4,9-13H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)/t17-,18+,19-,20-/m0/s1

Standard InChI Key:  CKCBYWFMRXPHJM-YRPNKDGESA-N

Alternative Forms

1. Parent:

   

   ALA4739996

   ---

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: 521.57

Molecular Weight (Monoisotopic): 521.2373

AlogP: 1.10

#Rotatable Bonds: 9

Polar Surface Area: 191.36

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.36

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: -5.47

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: 0.93

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