ID: ALA5219911

Max Phase: Preclinical

Molecular Formula: C26H26FN3O5S2

Molecular Weight: 543.64

Representations

Canonical SMILES:  O=C(O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)cc2)CC1

Standard InChI:  InChI=1S/C26H26FN3O5S2/c27-22-14-18(4-5-19(22)15-36-26-28-23-3-1-2-21(23)24(31)29-26)16-6-8-20(9-7-16)37(34,35)30-12-10-17(11-13-30)25(32)33/h4-9,14,17H,1-3,10-13,15H2,(H,32,33)(H,28,29,31)

Standard InChI Key:  YLNUHAWLVSHEEL-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: 543.64

Molecular Weight (Monoisotopic): 543.1298

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 120.43

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.66

CX Basic pKa: 0.07

CX LogP: 4.06

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.82

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