N-((3s,5s,7s)-Adamantan-1-yl)-2-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)-thio)acetamide

ID: ALA4092881

Chembl Id: CHEMBL4092881

PubChem CID: 118540645

Max Phase: Preclinical

Molecular Formula: C25H30N6O2S

Molecular Weight: 478.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C25H30N6O2S/c1-30-21(10-20-18-5-3-4-6-19(18)23(33)31(2)29-20)27-28-24(30)34-14-22(32)26-25-11-15-7-16(12-25)9-17(8-15)13-25/h3-6,15-17H,7-14H2,1-2H3,(H,26,32)

Standard InChI Key:  PDLIWBFTVRYMHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4092881

   N-(1-adamantyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

Calculated Properties

Molecular Weight: 478.62

Molecular Weight (Monoisotopic): 478.2151

AlogP: 2.83

#Rotatable Bonds: 6

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.83

References

1. Quéméner A, Maillasson M, Arzel L, Sicard B, Vomiandry R, Mortier E, Dubreuil D, Jacques Y, Lebreton J, Mathé-Allainmat M..  (2017)  Discovery of a Small-Molecule Inhibitor of Interleukin 15: Pharmacophore-Based Virtual Screening and Hit Optimization.,  60  (14): [PMID:28657314] [10.1021/acs.jmedchem.7b00485]

Source

Source(1):

• Scientific Literature