N-(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: ALA4088685

Chembl Id: CHEMBL4088685

PubChem CID: 137642525

Max Phase: Preclinical

Molecular Formula: C28H34N6O3S

Molecular Weight: 534.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1

Standard InChI:  InChI=1S/C28H34N6O3S/c1-33-25(19-24-22-11-8-9-12-23(22)27(36)34(2)32-24)30-31-28(33)38-18-10-6-4-5-7-13-26(35)29-20-14-16-21(37-3)17-15-20/h8-9,11-12,14-17H,4-7,10,13,18-19H2,1-3H3,(H,29,35)

Standard InChI Key:  CHTNIQDXWAPVHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088685

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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: 534.69

Molecular Weight (Monoisotopic): 534.2413

AlogP: 4.73

#Rotatable Bonds: 13

Polar Surface Area: 103.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.65

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