ID: ALA5176328

Max Phase: Preclinical

Molecular Formula: C22H25N5O5S

Molecular Weight: 471.54

Representations

Canonical SMILES:  CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C22H25N5O5S/c1-26(2)17-5-3-16(4-6-17)20-15-27(25-23-20)18-7-9-19(10-8-18)33(30,31)22(21(28)24-29)11-13-32-14-12-22/h3-10,15,29H,11-14H2,1-2H3,(H,24,28)

Standard InChI Key:  OIZMOMFOLNBXHF-UHFFFAOYSA-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: 471.54

Molecular Weight (Monoisotopic): 471.1576

AlogP: 1.83

#Rotatable Bonds: 6

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.66

CX Basic pKa: 3.88

CX LogP: 1.97

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.57

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