methyl 4-(6-(diethylamino)pyridazin-3-yl)benzoate

ID: ALA4455065

Chembl Id: CHEMBL4455065

PubChem CID: 155524831

Max Phase: Preclinical

Molecular Formula: C16H19N3O2

Molecular Weight: 285.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(-c2ccc(C(=O)OC)cc2)nn1

Standard InChI:  InChI=1S/C16H19N3O2/c1-4-19(5-2)15-11-10-14(17-18-15)12-6-8-13(9-7-12)16(20)21-3/h6-11H,4-5H2,1-3H3

Standard InChI Key:  YGZBPELFEALWJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455065

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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: 285.35

Molecular Weight (Monoisotopic): 285.1477

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.55

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.38

References

1. Sengmany S, Sitter M, Léonel E, Le Gall E, Loirand G, Martens T, Dubreuil D, Dilasser F, Rousselle M, Sauzeau V, Lebreton J, Pipelier M, Le Guével R..  (2019)  Synthesis and biological evaluation of 3-amino-, 3-alkoxy- and 3-aryloxy-6-(hetero)arylpyridazines as potent antitumor agents.,  29  (5): [PMID:30655216] [10.1016/j.bmcl.2018.12.050]

Source

Source(1):

• Scientific Literature