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

ID: ALA4085144

Chembl Id: CHEMBL4085144

PubChem CID: 118540612

Max Phase: Preclinical

Molecular Formula: C27H30Br2N6O2S

Molecular Weight: 662.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Br)cc1Br

Standard InChI:  InChI=1S/C27H30Br2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)

Standard InChI Key:  PKKFNDWUWXETHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4085144

   N-(2,4-dibromophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

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: 662.45

Molecular Weight (Monoisotopic): 660.0518

AlogP: 6.25

#Rotatable Bonds: 12

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: 1.32

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -1.74

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