2-((4-(5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidin-2-yl)morpholin-2-yl)methyl)-6-(pyridin-3-yl)pyridazin-3(2H)-one

ID: ALA5174958

Chembl Id: CHEMBL5174958

PubChem CID: 168271603

Max Phase: Preclinical

Molecular Formula: C26H29N9O2

Molecular Weight: 499.58

Names and Identifiers

Canonical SMILES:  O=c1ccc(-c2cccnc2)nn1CC1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1

Standard InChI:  InChI=1S/C26H29N9O2/c36-25-4-3-24(19-2-1-7-28-12-19)32-35(25)18-23-17-33(10-11-37-23)26-29-13-20(14-30-26)21-15-31-34(16-21)22-5-8-27-9-6-22/h1-4,7,12-16,22-23,27H,5-6,8-11,17-18H2

Standard InChI Key:  KCVROOBNYZLDFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174958

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.58

Molecular Weight (Monoisotopic): 499.2444

AlogP: 1.79

#Rotatable Bonds: 6

Polar Surface Area: 115.88

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: 0.59

CX LogD: -2.02

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.56

References

1. He ZX, Gong YP, Zhang X, Ma LY, Zhao W..  (2021)  Pyridazine as a privileged structure: An updated review on anticancer activity of pyridazine containing bioactive molecules.,  209  [PMID:33129590] [10.1016/j.ejmech.2020.112946]

Source

Source(1):

• Scientific Literature