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

ID: ALA4848978

Chembl Id: CHEMBL4848978

PubChem CID: 164614391

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N6O3S

Molecular Weight: 531.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H20Cl2N6O3S/c1-30-20(12-19-15-5-2-3-6-16(15)22(34)31(29-19)9-4-10-32)27-28-23(30)35-13-21(33)26-18-8-7-14(24)11-17(18)25/h2-3,5-8,10-11H,4,9,12-13H2,1H3,(H,26,33)

Standard InChI Key:  UHIYFTCVVSBNTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4848978

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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: 531.43

Molecular Weight (Monoisotopic): 530.0695

AlogP: 3.74

#Rotatable Bonds: 9

Polar Surface Area: 111.77

Molecular Species: NEUTRAL

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: 1.28

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -2.09

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