ID: ALA5219954

Max Phase: Preclinical

Molecular Formula: C24H24F2N4O3S2

Molecular Weight: 518.61

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)c(F)c3)cc2F)nc2c1CCC2

Standard InChI:  InChI=1S/C24H24F2N4O3S2/c25-19-12-15(4-5-17(19)14-34-24-28-21-3-1-2-18(21)23(31)29-24)16-6-7-22(20(26)13-16)35(32,33)30-10-8-27-9-11-30/h4-7,12-13,27H,1-3,8-11,14H2,(H,28,29,31)

Standard InChI Key:  IAPPSKUDCWIYES-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: 518.61

Molecular Weight (Monoisotopic): 518.1258

AlogP: 3.09

#Rotatable Bonds: 6

Polar Surface Area: 95.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa: 7.07

CX LogP: 3.15

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.86

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