4-((5-(((1-((1S,3S)-Adamantan-1-yl)-1H-1,2,3-triazol-4-yl)-methyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-2-methylphthalazin-1(2H)-one

ID: ALA4071653

Chembl Id: CHEMBL4071653

PubChem CID: 137638395

Max Phase: Preclinical

Molecular Formula: C26H30N8OS

Molecular Weight: 502.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1cn(C23CC4CC(CC(C4)C2)C3)nn1

Standard InChI:  InChI=1S/C26H30N8OS/c1-32-23(10-22-20-5-3-4-6-21(20)24(35)33(2)30-22)28-29-25(32)36-15-19-14-34(31-27-19)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,14,16-18H,7-13,15H2,1-2H3

Standard InChI Key:  MOIBHRDYSXBXPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4071653

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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: 502.65

Molecular Weight (Monoisotopic): 502.2263

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 96.31

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.59

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