ID: ALA5219063

Max Phase: Preclinical

Molecular Formula: C23H22F3N3O4S2

Molecular Weight: 525.57

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NCC(O)C(F)(F)F)cc3)cc2)nc2c1CCC2

Standard InChI:  InChI=1S/C23H22F3N3O4S2/c24-23(25,26)20(30)12-27-35(32,33)17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-34-22-28-19-3-1-2-18(19)21(31)29-22/h4-11,20,27,30H,1-3,12-13H2,(H,28,29,31)

Standard InChI Key:  OMLXFWKLRZEMQU-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: 525.57

Molecular Weight (Monoisotopic): 525.1004

AlogP: 3.42

#Rotatable Bonds: 8

Polar Surface Area: 112.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.65

CX Basic pKa: 0.55

CX LogP: 3.94

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.42

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