ID: ALA5218895

Max Phase: Preclinical

Molecular Formula: C24H27N3O4S2

Molecular Weight: 485.63

Representations

Canonical SMILES:  CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1

Standard InChI:  InChI=1S/C24H27N3O4S2/c1-24(2,29)15-25-33(30,31)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-32-23-26-21-5-3-4-20(21)22(28)27-23/h6-13,25,29H,3-5,14-15H2,1-2H3,(H,26,27,28)

Standard InChI Key:  XTGUHKBEYKNLRI-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: 485.63

Molecular Weight (Monoisotopic): 485.1443

AlogP: 3.27

#Rotatable Bonds: 8

Polar Surface Area: 112.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 0.55

CX LogP: 3.63

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.36

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