ID: ALA5219237

Max Phase: Preclinical

Molecular Formula: C23H25N3O5S2

Molecular Weight: 487.60

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC[C@H](O)CO)cc3)cc2)nc2c1CCC2

Standard InChI:  InChI=1S/C23H25N3O5S2/c27-13-18(28)12-24-33(30,31)19-10-8-17(9-11-19)16-6-4-15(5-7-16)14-32-23-25-21-3-1-2-20(21)22(29)26-23/h4-11,18,24,27-28H,1-3,12-14H2,(H,25,26,29)/t18-/m0/s1

Standard InChI Key:  SDZHKBCGYASIGC-SFHVURJKSA-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: 487.60

Molecular Weight (Monoisotopic): 487.1236

AlogP: 1.85

#Rotatable Bonds: 9

Polar Surface Area: 132.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 0.55

CX LogP: 2.30

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.32

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