N-(2,4-Dichlorophenyl)-5-(4-(((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-methyl)-1H-1,2,3-triazol-1-yl)pentanamide

ID: ALA4098668

Chembl Id: CHEMBL4098668

PubChem CID: 137659024

Max Phase: Preclinical

Molecular Formula: C27H27Cl2N9O2S

Molecular Weight: 612.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1cn(CCCCC(=O)Nc2ccc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C27H27Cl2N9O2S/c1-36-24(14-23-19-7-3-4-8-20(19)26(40)37(2)34-23)32-33-27(36)41-16-18-15-38(35-31-18)12-6-5-9-25(39)30-22-11-10-17(28)13-21(22)29/h3-4,7-8,10-11,13,15H,5-6,9,12,14,16H2,1-2H3,(H,30,39)

Standard InChI Key:  YTOBVZFFAHRSHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098668

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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: 612.55

Molecular Weight (Monoisotopic): 611.1385

AlogP: 4.65

#Rotatable Bonds: 11

Polar Surface Area: 125.41

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 1.24

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -2.28

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