ID: ALA3827869

Max Phase: Preclinical

Molecular Formula: C17H18N2O5S

Molecular Weight: 362.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H18N2O5S/c18-16(20)11-10-15(17(21)22)19-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H2,18,20)(H,21,22)/t15-/m0/s1

Standard InChI Key:  BTMLCSYAKDMZTR-HNNXBMFYSA-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: 362.41

Molecular Weight (Monoisotopic): 362.0936

AlogP: 1.35

#Rotatable Bonds: 8

Polar Surface Area: 126.56

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.22

CX Basic pKa:

CX LogP: 1.34

CX LogD: -2.10

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.67

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