3-(4-((5-((8-((2,4-dichlorophenyl)amino)-8-oxooctyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-1-oxophthalazin-2(1H)-yl)propanoic acid

ID: ALA4877071

Chembl Id: CHEMBL4877071

PubChem CID: 164628263

Max Phase: Preclinical

Molecular Formula: C29H32Cl2N6O4S

Molecular Weight: 631.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C29H32Cl2N6O4S/c1-36-25(18-24-20-9-6-7-10-21(20)28(41)37(35-24)15-14-27(39)40)33-34-29(36)42-16-8-4-2-3-5-11-26(38)32-23-13-12-19(30)17-22(23)31/h6-7,9-10,12-13,17H,2-5,8,11,14-16,18H2,1H3,(H,32,38)(H,39,40)

Standard InChI Key:  BUJOWFVQKSZAON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877071

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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: 631.59

Molecular Weight (Monoisotopic): 630.1583

AlogP: 5.97

#Rotatable Bonds: 15

Polar Surface Area: 132.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 1.27

CX LogP: 5.76

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -1.81

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