ID: ALA3093942

Max Phase: Preclinical

Molecular Formula: C20H22F3N3O5S

Molecular Weight: 473.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1

Standard InChI:  InChI=1S/C20H22F3N3O5S/c21-20(22,23)16-3-1-2-4-17(16)32(29,30)13-11-14(18(27)25-6-5-24)15(12-13)19(28)26-7-9-31-10-8-26/h1-4,13-15H,6-12H2,(H,25,27)/t13-,14-,15-/m1/s1

Standard InChI Key:  UUEOZYQFUVCPBN-RBSFLKMASA-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: 473.47

Molecular Weight (Monoisotopic): 473.1232

AlogP: 1.37

#Rotatable Bonds: 5

Polar Surface Area: 116.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.28

CX Basic pKa:

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.51

References

1. Hilpert H, Mauser H, Humm R, Anselm L, Kuehne H, Hartmann G, Gruener S, Banner DW, Benz J, Gsell B, Kuglstatter A, Stihle M, Thoma R, Sanchez RA, Iding H, Wirz B, Haap W..  (2013)  Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds.,  56  (23): [PMID:24224654] [10.1021/jm401528k]

Source

Source(1):

• Scientific Literature