ID: ALA4164676

Max Phase: Preclinical

Molecular Formula: C24H23FN4O4S2

Molecular Weight: 514.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4sccc4c(=O)[nH]3)c(F)c2)o1)C(C)C

Standard InChI:  InChI=1S/C24H23FN4O4S2/c1-12(2)19(22(32)26-3)27-21(31)18-7-6-17(33-18)13-4-5-14(16(25)10-13)11-35-24-28-20(30)15-8-9-34-23(15)29-24/h4-10,12,19H,11H2,1-3H3,(H,26,32)(H,27,31)(H,28,29,30)/t19-/m0/s1

Standard InChI Key:  SSCZLDQHRWXOJO-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: 514.60

Molecular Weight (Monoisotopic): 514.1145

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 117.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa: 2.18

CX LogP: 3.91

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.96

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