ID: ALA5220881

Max Phase: Preclinical

Molecular Formula: C24H28N4O3S2

Molecular Weight: 484.65

Representations

Canonical SMILES:  CNCCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1

Standard InChI:  InChI=1S/C24H28N4O3S2/c1-25-14-3-15-26-33(30,31)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-32-24-27-22-5-2-4-21(22)23(29)28-24/h6-13,25-26H,2-5,14-16H2,1H3,(H,27,28,29)

Standard InChI Key:  JTUCBCNWROIZHI-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: 484.65

Molecular Weight (Monoisotopic): 484.1603

AlogP: 3.11

#Rotatable Bonds: 10

Polar Surface Area: 103.95

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 10.50

CX LogP: 2.21

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.45

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