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

ID: ALA4093847

Chembl Id: CHEMBL4093847

PubChem CID: 118540837

Max Phase: Preclinical

Molecular Formula: C28H34N6O4S

Molecular Weight: 550.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H34N6O4S/c1-33-25(18-23-20-11-8-9-12-21(20)27(37)34(2)32-23)30-31-28(33)39-16-10-6-4-5-7-13-26(36)29-22-15-14-19(38-3)17-24(22)35/h8-9,11-12,14-15,17,35H,4-7,10,13,16,18H2,1-3H3,(H,29,36)

Standard InChI Key:  BYFDIQKCADADCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4093847

   N-(2-hydroxy-4-methoxyphenyl)-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: 550.69

Molecular Weight (Monoisotopic): 550.2362

AlogP: 4.44

#Rotatable Bonds: 13

Polar Surface Area: 124.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 1.27

CX LogP: 4.38

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.49

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