ID: ALA5219537

Max Phase: Preclinical

Molecular Formula: C23H22FN3O3S2

Molecular Weight: 471.58

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cc2F)nc2c1CCC2

Standard InChI:  InChI=1S/C23H22FN3O3S2/c24-20-12-15(14-6-10-18(11-7-14)32(29,30)27-17-8-9-17)4-5-16(20)13-31-23-25-21-3-1-2-19(21)22(28)26-23/h4-7,10-12,17,27H,1-3,8-9,13H2,(H,25,26,28)

Standard InChI Key:  VHCNBUHEBFGRER-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: 471.58

Molecular Weight (Monoisotopic): 471.1087

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa: 0.07

CX LogP: 4.23

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.96

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