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

ID: ALA4442270

Chembl Id: CHEMBL4442270

PubChem CID: 155515513

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2ccc(N(C)C)nn2)cc1

Standard InChI:  InChI=1S/C14H15N3O2/c1-17(2)13-9-8-12(15-16-13)10-4-6-11(7-5-10)14(18)19-3/h4-9H,1-3H3

Standard InChI Key:  LVBOAKXBGXGJBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442270

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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: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 2.00

#Rotatable Bonds: 3

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: 3.61

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -1.41

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