5-(3-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)-3-oxopropyl)-5-cyclopropylimidazolidine-2,4-dione

ID: ALA4854306

Chembl Id: CHEMBL4854306

PubChem CID: 121448841

Max Phase: Preclinical

Molecular Formula: C20H25ClN4O3

Molecular Weight: 404.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1

Standard InChI:  InChI=1S/C20H25ClN4O3/c1-13-2-5-15(21)12-16(13)24-8-10-25(11-9-24)17(26)6-7-20(14-3-4-14)18(27)22-19(28)23-20/h2,5,12,14H,3-4,6-11H2,1H3,(H2,22,23,27,28)

Standard InChI Key:  IYBHJPNFVKYDOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4854306

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.90

Molecular Weight (Monoisotopic): 404.1615

AlogP: 2.07

#Rotatable Bonds: 5

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 1.77

CX LogP: 2.12

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -1.18

References

1. Brebion F, Gosmini R, Deprez P, Varin M, Peixoto C, Alvey L, Jary H, Bienvenu N, Triballeau N, Blanque R, Cottereaux C, Christophe T, Vandervoort N, Mollat P, Touitou R, Leonard P, De Ceuninck F, Botez I, Monjardet A, van der Aar E, Amantini D..  (2021)  Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis.,  64  (6.0): [PMID:33719441] [10.1021/acs.jmedchem.0c02008]

Source

Source(1):

• Scientific Literature