ID: ALA5220323

Max Phase: Preclinical

Molecular Formula: C23H21F2N3O4S2

Molecular Weight: 505.57

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4COC4)c(F)c3)cc2F)nc2c1CCC2

Standard InChI:  InChI=1S/C23H21F2N3O4S2/c24-18-8-13(14-6-7-21(19(25)9-14)34(30,31)28-16-10-32-11-16)4-5-15(18)12-33-23-26-20-3-1-2-17(20)22(29)27-23/h4-9,16,28H,1-3,10-12H2,(H,26,27,29)

Standard InChI Key:  UTXHYAKNKVDRIH-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: 505.57

Molecular Weight (Monoisotopic): 505.0942

AlogP: 3.17

#Rotatable Bonds: 7

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.75

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