ID: ALA3828088

Max Phase: Preclinical

Molecular Formula: C18H20N2O5S

Molecular Weight: 376.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C18H20N2O5S/c1-19-17(21)12-11-16(18(22)23)20-26(24,25)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1

Standard InChI Key:  MSDZEVUTDKHLQR-INIZCTEOSA-N

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

Properties

Molecular Weight: 376.43

Molecular Weight (Monoisotopic): 376.1093

AlogP: 1.61

#Rotatable Bonds: 8

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 1.56

CX LogD: -1.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.77

References

1. Adhikari N, Halder AK, Mallick S, Saha A, Saha KD, Jha T..  (2016)  Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays.,  24  (18): [PMID:27452283] [10.1016/j.bmc.2016.07.023]

Source

Source(1):

• Scientific Literature