ID: ALA5220816

Max Phase: Preclinical

Molecular Formula: C26H30N4O3S2

Molecular Weight: 510.69

Representations

Canonical SMILES:  N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1

Standard InChI:  InChI=1S/C26H30N4O3S2/c27-22-5-1-2-6-24(22)30-35(32,33)20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-34-26-28-23-7-3-4-21(23)25(31)29-26/h8-15,22,24,30H,1-7,16,27H2,(H,28,29,31)/t22-,24-/m0/s1

Standard InChI Key:  DPPIOMVVZPSRDW-UPVQGACJSA-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: 510.69

Molecular Weight (Monoisotopic): 510.1759

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 117.94

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.65

CX Basic pKa: 9.37

CX LogP: 3.25

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.32

References

1. Fuerst R, Choi JY, Knapinska AM, Cameron MD, Ruiz C, Delmas A, Sundrud MS, Fields GB, Roush WR..  (2022)  Development of a putative Zn²⁺-chelating but highly selective MMP-13 inhibitor.,  76  [PMID:36202189] [10.1016/j.bmcl.2022.129014]

Source

Source(1):

• Scientific Literature