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

ID: ALA4070160

Chembl Id: CHEMBL4070160

PubChem CID: 137639986

Max Phase: Preclinical

Molecular Formula: C31H40N6O3S

Molecular Weight: 576.77

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H40N6O3S/c1-22(2)21-40-24-17-15-23(16-18-24)32-29(38)14-8-6-5-7-11-19-41-31-34-33-28(36(31)3)20-27-25-12-9-10-13-26(25)30(39)37(4)35-27/h9-10,12-13,15-18,22H,5-8,11,14,19-21H2,1-4H3,(H,32,38)

Standard InChI Key:  RXXISDRWBUPBGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4070160

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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: 576.77

Molecular Weight (Monoisotopic): 576.2883

AlogP: 5.76

#Rotatable Bonds: 15

Polar Surface Area: 103.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: -1.62

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