2-Amino-N-[(S)-3-diazo-1-(4-iodo-benzyl)-2-oxo-propyl]-acetamide

ID: ALA450997

Chembl Id: CHEMBL450997

PubChem CID: 102323332

Max Phase: Preclinical

Molecular Formula: C12H13IN4O2

Molecular Weight: 372.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN

Standard InChI:  InChI=1S/C12H13IN4O2/c13-9-3-1-8(2-4-9)5-10(11(18)7-16-15)17-12(19)6-14/h1-4,7,10H,5-6,14H2,(H,17,19)/t10-/m0/s1

Standard InChI Key:  IVMLSILVSGOWGN-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA450997

   2-Amino-N-[(S)-3-diazo-1-(4-iodo-benzyl)-2-oxo-propyl]-acetamide

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: 372.17

Molecular Weight (Monoisotopic): 372.0083

AlogP: 0.15

#Rotatable Bonds: 6

Polar Surface Area: 108.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: 7.90

CX LogP: -0.17

CX LogD: -0.14

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.32

Np Likeness Score: -0.32

References

1. Méthot N, Rubin J, Guay D, Beaulieu C, Ethier D, Reddy TJ, Riendeau D, Percival MD..  (2007)  Inhibition of the activation of multiple serine proteases with a cathepsin C inhibitor requires sustained exposure to prevent pro-enzyme processing.,  282  (29): [PMID:17535802] [10.1074/jbc.m702615200]

2. Shen XB, Chen X, Zhang ZY, Wu FF, Liu XH..  (2021)  Cathepsin C inhibitors as anti-inflammatory drug discovery: Challenges and opportunities.,  225  [PMID:34492551] [10.1016/j.ejmech.2021.113818]

Source

Source(1):

• Scientific Literature