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

ID: ALA4087773

Chembl Id: CHEMBL4087773

PubChem CID: 118540845

Max Phase: Preclinical

Molecular Formula: C27H31N9O2S

Molecular Weight: 545.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1

Standard InChI:  InChI=1S/C27H31N9O2S/c1-35-24(18-23-21-10-7-8-11-22(21)26(38)36(2)33-23)31-32-27(35)39-17-9-5-3-4-6-12-25(37)29-19-13-15-20(16-14-19)30-34-28/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,29,37)

Standard InChI Key:  XANLBCXQTWRHCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087773

   N-(4-azidophenyl)-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: 545.67

Molecular Weight (Monoisotopic): 545.2321

AlogP: 5.67

#Rotatable Bonds: 13

Polar Surface Area: 143.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 5.26

CX LogD: 5.15

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -1.64

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