N-(benzofuran-5-yl)-5-[4-(4-chlorophenoxy)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

ID: ALA5282139

Chembl Id: CHEMBL5282139

Max Phase: Preclinical

Molecular Formula: C23H19ClN6O3

Molecular Weight: 462.90

Names and Identifiers

Canonical SMILES:  Clc1ccc(OC2CCN(c3nc4nonc4nc3Nc3ccc4occc4c3)CC2)cc1

Standard InChI:  InChI=1S/C23H19ClN6O3/c24-15-1-4-17(5-2-15)32-18-7-10-30(11-8-18)23-22(26-20-21(27-23)29-33-28-20)25-16-3-6-19-14(13-16)9-12-31-19/h1-6,9,12-13,18H,7-8,10-11H2,(H,25,26,28)

Standard InChI Key:  AIDCUKZGUJQCHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282139

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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: 462.90

Molecular Weight (Monoisotopic): 462.1207

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 102.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.29

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.06

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