(S)-5-(2-(6-hydrazinylnicotinamido)ethylamino)-4-((S)-2-((R)-2-(2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-3-phenylpropanamido)-5-oxopentanoic acid

ID: ALA4793938

Chembl Id: CHEMBL4793938

PubChem CID: 162673909

Max Phase: Preclinical

Molecular Formula: C30H42N8O8

Molecular Weight: 642.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)c1ccc(NN)nc1

Standard InChI:  InChI=1S/C30H42N8O8/c1-18(2)14-21(16-25(39)38-46)28(43)36-23(15-19-6-4-3-5-7-19)30(45)35-22(9-11-26(40)41)29(44)33-13-12-32-27(42)20-8-10-24(37-31)34-17-20/h3-8,10,17-18,21-23,46H,9,11-16,31H2,1-2H3,(H,32,42)(H,33,44)(H,34,37)(H,35,45)(H,36,43)(H,38,39)(H,40,41)/t21-,22+,23+/m1/s1

Standard InChI Key:  IQUZJJXEDANMJD-VJBWXMMDSA-N

Alternative Forms

1. Parent:

   

   ALA4793938

   ---

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: 642.71

Molecular Weight (Monoisotopic): 642.3126

AlogP: -0.15

#Rotatable Bonds: 19

Polar Surface Area: 253.97

Molecular Species: ZWITTERION

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.08

CX Basic pKa: 10.29

CX LogP: -1.92

CX LogD: -1.94

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.04

Np Likeness Score: -0.31

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