(S)-3-(4-(2-(6-hydrazinylnicotinamido)ethoxy)phenyl)-2-((R)-2-(2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)propanoic acid

ID: ALA4794902

Chembl Id: CHEMBL4794902

PubChem CID: 162673962

Max Phase: Preclinical

Molecular Formula: C25H34N6O7

Molecular Weight: 530.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C25H34N6O7/c1-15(2)11-18(13-22(32)31-37)24(34)29-20(25(35)36)12-16-3-6-19(7-4-16)38-10-9-27-23(33)17-5-8-21(30-26)28-14-17/h3-8,14-15,18,20,37H,9-13,26H2,1-2H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t18-,20+/m1/s1

Standard InChI Key:  COWAOBZJUFXZPY-QUCCMNQESA-N

Alternative Forms

1. Parent:

   

   ALA4794902

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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: 530.58

Molecular Weight (Monoisotopic): 530.2489

AlogP: 0.85

#Rotatable Bonds: 15

Polar Surface Area: 205.00

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.75

CX Basic pKa: 10.29

CX LogP: -0.60

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.07

Np Likeness Score: -0.59

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