4-((5-(Decylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-2-methylphthalazin-1(2H)-one

ID: ALA4082181

Chembl Id: CHEMBL4082181

PubChem CID: 137645533

Max Phase: Preclinical

Molecular Formula: C23H33N5OS

Molecular Weight: 427.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C

Standard InChI:  InChI=1S/C23H33N5OS/c1-4-5-6-7-8-9-10-13-16-30-23-25-24-21(27(23)2)17-20-18-14-11-12-15-19(18)22(29)28(3)26-20/h11-12,14-15H,4-10,13,16-17H2,1-3H3

Standard InChI Key:  OHIYRALDDVUZPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4082181

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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: 427.62

Molecular Weight (Monoisotopic): 427.2406

AlogP: 4.89

#Rotatable Bonds: 12

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -1.52

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