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

ID: ALA4868024

Chembl Id: CHEMBL4868024

PubChem CID: 164625130

Max Phase: Preclinical

Molecular Formula: C33H42Cl2N6O4S

Molecular Weight: 689.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(CCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl)OCC

Standard InChI:  InChI=1S/C33H42Cl2N6O4S/c1-4-44-31(45-5-2)18-19-41-29(22-28-24-13-10-11-14-25(24)32(43)40(3)39-28)37-38-33(41)46-20-12-8-6-7-9-15-30(42)36-27-17-16-23(34)21-26(27)35/h10-11,13-14,16-17,21,31H,4-9,12,15,18-20,22H2,1-3H3,(H,36,42)

Standard InChI Key:  MOQJVBRGSNZSKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4868024

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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: 689.71

Molecular Weight (Monoisotopic): 688.2365

AlogP: 7.28

#Rotatable Bonds: 19

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 1.23

CX LogP: 7.26

CX LogD: 7.26

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: -1.65

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