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

ID: ALA4857666

Chembl Id: CHEMBL4857666

PubChem CID: 164614710

Max Phase: Preclinical

Molecular Formula: C34H36N6O3S

Molecular Weight: 608.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H36N6O3S/c1-39-30(23-29-27-15-10-11-16-28(27)33(43)40(2)38-29)36-37-34(39)44-22-12-5-3-4-9-17-31(41)35-26-20-18-25(19-21-26)32(42)24-13-7-6-8-14-24/h6-8,10-11,13-16,18-21H,3-5,9,12,17,22-23H2,1-2H3,(H,35,41)

Standard InChI Key:  JDWUULUXEHZPNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4857666

   ---

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: 608.77

Molecular Weight (Monoisotopic): 608.2570

AlogP: 5.96

#Rotatable Bonds: 14

Polar Surface Area: 111.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.62

CX Basic pKa: 1.32

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: -1.46

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