3-(4-((5-((2-((2,4-dichlorophenyl)amino)-2-oxoethyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-1-oxophthalazin-2(1H)-yl)propanoic acid

ID: ALA4856031

Chembl Id: CHEMBL4856031

PubChem CID: 164609716

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N6O4S

Molecular Weight: 547.42

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H20Cl2N6O4S/c1-30-19(27-28-23(30)36-12-20(32)26-17-7-6-13(24)10-16(17)25)11-18-14-4-2-3-5-15(14)22(35)31(29-18)9-8-21(33)34/h2-7,10H,8-9,11-12H2,1H3,(H,26,32)(H,33,34)

Standard InChI Key:  SOQAUGHQJYSXNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4856031

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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: 547.42

Molecular Weight (Monoisotopic): 546.0644

AlogP: 3.63

#Rotatable Bonds: 9

Polar Surface Area: 132.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa: 1.27

CX LogP: 3.25

CX LogD: -0.14

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -2.28

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