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

ID: ALA4448579

Chembl Id: CHEMBL4448579

PubChem CID: 155519454

Max Phase: Preclinical

Molecular Formula: C25H29N5O3

Molecular Weight: 447.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1

Standard InChI:  InChI=1S/C25H29N5O3/c1-32-16-15-29-11-13-30(14-12-29)22-7-8-24(33-19-20-5-3-2-4-6-20)23(17-22)25(31)28-21-9-10-26-27-18-21/h2-10,17-18H,11-16,19H2,1H3,(H,26,28,31)

Standard InChI Key:  AJKHEQUQNWCJNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448579

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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: 447.54

Molecular Weight (Monoisotopic): 447.2270

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 7.57

CX LogP: 2.34

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.64

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