ID: ALA5220533

Max Phase: Preclinical

Molecular Formula: C23H26N4O3S2

Molecular Weight: 470.62

Representations

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

Standard InChI:  InChI=1S/C23H26N4O3S2/c24-13-2-14-25-32(29,30)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-31-23-26-21-4-1-3-20(21)22(28)27-23/h5-12,25H,1-4,13-15,24H2,(H,26,27,28)

Standard InChI Key:  YKSXWCJWWXTEGQ-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: 470.62

Molecular Weight (Monoisotopic): 470.1446

AlogP: 2.85

#Rotatable Bonds: 9

Polar Surface Area: 117.94

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 9.63

CX LogP: 1.98

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.52

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