2-(benzyloxy)-5-(4-methylpiperazin-1-yl)-N-(pyridazin-4-yl)benzamide

ID: ALA4435935

Chembl Id: CHEMBL4435935

PubChem CID: 155511660

Max Phase: Preclinical

Molecular Formula: C23H25N5O2

Molecular Weight: 403.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1

Standard InChI:  InChI=1S/C23H25N5O2/c1-27-11-13-28(14-12-27)20-7-8-22(30-17-18-5-3-2-4-6-18)21(15-20)23(29)26-19-9-10-24-25-16-19/h2-10,15-16H,11-14,17H2,1H3,(H,24,26,29)

Standard InChI Key:  HHWNBWQRESNDJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435935

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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: 403.49

Molecular Weight (Monoisotopic): 403.2008

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 7.67

CX LogP: 2.39

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -1.50

References

1. Ding X, Stasi LP, Dai X, Long K, Peng C, Zhao B, Wang H, Sun C, Hu H, Wan Z, Jandu KS, Philps OJ, Chen Y, Wang L, Liu Q, Edge C, Li Y, Dong K, Guan X, Tattersall FD, Reith AD, Ren F..  (2019)  5-Substituted-N-pyridazinylbenzamides as potent and selective LRRK2 inhibitors: Improved brain unbound fraction enables efficacy.,  29  (2): [PMID:30522952] [10.1016/j.bmcl.2018.11.054]

Source

Source(1):

• Scientific Literature