2-((5-((3-(2-(1,3-dioxolan-2-yl)ethyl)-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(2,4-dichlorophenyl)acetamide

ID: ALA4878149

Chembl Id: CHEMBL4878149

PubChem CID: 164627105

Max Phase: Preclinical

Molecular Formula: C25H24Cl2N6O4S

Molecular Weight: 575.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(CCC3OCCO3)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C25H24Cl2N6O4S/c1-32-21(29-30-25(32)38-14-22(34)28-19-7-6-15(26)12-18(19)27)13-20-16-4-2-3-5-17(16)24(35)33(31-20)9-8-23-36-10-11-37-23/h2-7,12,23H,8-11,13-14H2,1H3,(H,28,34)

Standard InChI Key:  CAOVIZSTZKNRMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4878149

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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: 575.48

Molecular Weight (Monoisotopic): 574.0957

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 1.28

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -2.15

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