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

ID: ALA4858180

Chembl Id: CHEMBL4858180

PubChem CID: 164610930

Max Phase: Preclinical

Molecular Formula: C29H34Cl2N6O3S

Molecular Weight: 617.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO)c2ccccc2c1=O

Standard InChI:  InChI=1S/C29H34Cl2N6O3S/c1-36-28(40)22-11-7-6-10-21(22)25(35-36)19-26-33-34-29(37(26)15-9-16-38)41-17-8-4-2-3-5-12-27(39)32-24-14-13-20(30)18-23(24)31/h6-7,10-11,13-14,18,38H,2-5,8-9,12,15-17,19H2,1H3,(H,32,39)

Standard InChI Key:  NQJHCUOBIRIISX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4858180

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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: 617.60

Molecular Weight (Monoisotopic): 616.1790

AlogP: 5.88

#Rotatable Bonds: 15

Polar Surface Area: 114.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 1.29

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -1.80

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