ID: ALA4162305

Max Phase: Preclinical

Molecular Formula: C22H23FN4O4S

Molecular Weight: 458.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(=O)[nH]3)c(F)c2)o1)C(C)C

Standard InChI:  InChI=1S/C22H23FN4O4S/c1-12(2)19(21(30)24-3)27-20(29)17-7-6-16(31-17)13-4-5-14(15(23)10-13)11-32-22-25-9-8-18(28)26-22/h4-10,12,19H,11H2,1-3H3,(H,24,30)(H,27,29)(H,25,26,28)/t19-/m0/s1

Standard InChI Key:  QATNUIJGLPSGNE-IBGZPJMESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.52

Molecular Weight (Monoisotopic): 458.1424

AlogP: 2.96

#Rotatable Bonds: 8

Polar Surface Area: 117.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.88

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.54

References

1. Fuerst R, Yong Choi J, Knapinska AM, Smith L, Cameron MD, Ruiz C, Fields GB, Roush WR..  (2018)  Development of matrix metalloproteinase-13 inhibitors - A structure-activity/structure-property relationship study.,  26  (18): [PMID:30249495] [10.1016/j.bmc.2018.08.020]

Source

Source(1):

• Scientific Literature