ID: ALA5190158

Max Phase: Preclinical

Molecular Formula: C25H29N3O7

Molecular Weight: 483.52

Representations

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20+/m0/s1

Standard InChI Key:  KGICPKKIUBLFER-VQTJNVASSA-N

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

Properties

Molecular Weight: 483.52

Molecular Weight (Monoisotopic): 483.2006

AlogP: 1.47

#Rotatable Bonds: 14

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 1.12

CX LogD: -5.04

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.08

References

1. Baidya SK, Banerjee S, Adhikari N, Jha T..  (2022)  Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery.,  65  (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855]

Source

Source(1):

• Scientific Literature