4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoic acid

ID: ALA5277375

Chembl Id: CHEMBL5277375

Max Phase: Preclinical

Molecular Formula: C20H20BrN3O6

Molecular Weight: 478.30

Names and Identifiers

Canonical SMILES:  O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H20BrN3O6/c21-15-5-1-13(2-6-15)11-18(25)23-17(9-10-19(26)27)20(28)22-12-14-3-7-16(8-4-14)24(29)30/h1-8,17H,9-12H2,(H,22,28)(H,23,25)(H,26,27)

Standard InChI Key:  TUEDKFNMSFNCII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277375

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.30

Molecular Weight (Monoisotopic): 477.0535

AlogP: 2.57

#Rotatable Bonds: 10

Polar Surface Area: 138.64

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 2.57

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.87

References

1. Das S, Amin SA, Jha T..  (2021)  Inhibitors of gelatinases (MMP-2 and MMP-9) for the management of hematological malignancies.,  223  [PMID:34157437] [10.1016/j.ejmech.2021.113623]

Source

Source(1):

• Scientific Literature