ethyl 4-[[5-(4-benzyl-1-piperidyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

ID: ALA5276269

Chembl Id: CHEMBL5276269

Max Phase: Preclinical

Molecular Formula: C25H26N6O3

Molecular Weight: 458.52

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C25H26N6O3/c1-2-33-25(32)19-8-10-20(11-9-19)26-23-24(28-22-21(27-23)29-34-30-22)31-14-12-18(13-15-31)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,26,27,29)

Standard InChI Key:  RBHIBOYCONEPEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276269

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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: 458.52

Molecular Weight (Monoisotopic): 458.2066

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 106.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.12

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature