N-(2,4-Dichlorophenyl)-11-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-undecanamide

ID: ALA4065977

Chembl Id: CHEMBL4065977

PubChem CID: 118540721

Max Phase: Preclinical

Molecular Formula: C30H36Cl2N6O2S

Molecular Weight: 615.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C30H36Cl2N6O2S/c1-37-27(20-26-22-13-10-11-14-23(22)29(40)38(2)36-26)34-35-30(37)41-18-12-8-6-4-3-5-7-9-15-28(39)33-25-17-16-21(31)19-24(25)32/h10-11,13-14,16-17,19H,3-9,12,15,18,20H2,1-2H3,(H,33,39)

Standard InChI Key:  UKRYXTHXXIXLFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4065977

   N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide

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: 615.63

Molecular Weight (Monoisotopic): 614.1998

AlogP: 7.20

#Rotatable Bonds: 15

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: 12.73

CX Basic pKa: 1.32

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.76

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