ID: ALA5220395

Max Phase: Preclinical

Molecular Formula: C26H29N3O4S2

Molecular Weight: 511.67

Representations

Canonical SMILES:  O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N[C@H]4CCCC[C@@H]4O)cc3)cc2)nc2c1CCC2

Standard InChI:  InChI=1S/C26H29N3O4S2/c30-24-7-2-1-5-23(24)29-35(32,33)20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-34-26-27-22-6-3-4-21(22)25(31)28-26/h8-15,23-24,29-30H,1-7,16H2,(H,27,28,31)/t23-,24-/m0/s1

Standard InChI Key:  CBVRSDFQRSNOJK-ZEQRLZLVSA-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: 511.67

Molecular Weight (Monoisotopic): 511.1599

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 112.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.65

CX Basic pKa: 0.55

CX LogP: 4.34

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.24

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