N-((3S,5S,7S)-Adamantan-1-yl)-11-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)-thio)undecanamide

ID: ALA4067098

Chembl Id: CHEMBL4067098

PubChem CID: 137631931

Max Phase: Preclinical

Molecular Formula: C34H48N6O2S

Molecular Weight: 604.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C34H48N6O2S/c1-39-30(20-29-27-13-10-11-14-28(27)32(42)40(2)38-29)36-37-33(39)43-16-12-8-6-4-3-5-7-9-15-31(41)35-34-21-24-17-25(22-34)19-26(18-24)23-34/h10-11,13-14,24-26H,3-9,12,15-23H2,1-2H3,(H,35,41)

Standard InChI Key:  OMGCQAPEVDPXMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4067098

   ---

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: 604.87

Molecular Weight (Monoisotopic): 604.3559

AlogP: 6.34

#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: ┄

CX Basic pKa: 1.33

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -1.34

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