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

ID: ALA4861648

Chembl Id: CHEMBL4861648

PubChem CID: 164613678

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N6O2S

Molecular Weight: 559.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2n[nH]c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C26H28Cl2N6O2S/c1-34-23(16-22-18-9-6-7-10-19(18)25(36)32-30-22)31-33-26(34)37-14-8-4-2-3-5-11-24(35)29-21-13-12-17(27)15-20(21)28/h6-7,9-10,12-13,15H,2-5,8,11,14,16H2,1H3,(H,29,35)(H,32,36)

Standard InChI Key:  ONGBBHLBRUCXOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4861648

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.52

Molecular Weight (Monoisotopic): 558.1372

AlogP: 6.02

#Rotatable Bonds: 12

Polar Surface Area: 105.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.95

CX Basic pKa: 1.32

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -1.93

References

1. Smadja J, Quéméner A, Maillasson M, Sicard B, Leray A, Arzel L, Lebreton J, Mortier E, Dubreuil D, Mathé-Allainmat M..  (2021)  Rational modification, synthesis and biological evaluation of N-substituted phthalazinone derivatives designed to target interleukine-15 protein.,  39  [PMID:33932805] [10.1016/j.bmc.2021.116161]

Source

Source(1):

• Scientific Literature