N-(2,4-Dimethoxy)-8-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-octanamide

ID: ALA4066271

Chembl Id: CHEMBL4066271

PubChem CID: 137632627

Max Phase: Preclinical

Molecular Formula: C29H36N6O4S

Molecular Weight: 564.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(OC)c1

Standard InChI:  InChI=1S/C29H36N6O4S/c1-34-26(19-24-21-12-9-10-13-22(21)28(37)35(2)33-24)31-32-29(34)40-17-11-7-5-6-8-14-27(36)30-23-16-15-20(38-3)18-25(23)39-4/h9-10,12-13,15-16,18H,5-8,11,14,17,19H2,1-4H3,(H,30,36)

Standard InChI Key:  JSBBJYKDXCLNSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4066271

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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: 564.71

Molecular Weight (Monoisotopic): 564.2519

AlogP: 4.74

#Rotatable Bonds: 14

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.81

CX Basic pKa: 1.27

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.62

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