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

ID: ALA4849059

Chembl Id: CHEMBL4849059

PubChem CID: 164616661

Max Phase: Preclinical

Molecular Formula: C25H27Cl2N7O2S

Molecular Weight: 560.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O

Standard InChI:  InChI=1S/C25H27Cl2N7O2S/c1-32(2)11-6-12-34-24(36)18-8-5-4-7-17(18)21(31-34)14-22-29-30-25(33(22)3)37-15-23(35)28-20-10-9-16(26)13-19(20)27/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,28,35)

Standard InChI Key:  WCIVEKHHJRXVMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4849059

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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: 560.51

Molecular Weight (Monoisotopic): 559.1324

AlogP: 4.11

#Rotatable Bonds: 10

Polar Surface Area: 97.94

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 9.29

CX LogP: 3.62

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -2.45

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