ID: ALA5219868

Max Phase: Preclinical

Molecular Formula: C24H25FN4O3S2

Molecular Weight: 500.62

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2F)nc2c1CCC2

Standard InChI:  InChI=1S/C24H25FN4O3S2/c25-21-14-17(16-6-8-19(9-7-16)34(31,32)29-12-10-26-11-13-29)4-5-18(21)15-33-24-27-22-3-1-2-20(22)23(30)28-24/h4-9,14,26H,1-3,10-13,15H2,(H,27,28,30)

Standard InChI Key:  AJIVCOIGKWHZKA-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: 500.62

Molecular Weight (Monoisotopic): 500.1352

AlogP: 2.95

#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: 3.01

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.91

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