N-(4-propoxyphenyl)-5-[4-(p-tolylsulfanyl)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

ID: ALA5267634

Chembl Id: CHEMBL5267634

Max Phase: Preclinical

Molecular Formula: C25H28N6O2S

Molecular Weight: 476.61

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(Nc2nc3nonc3nc2N2CCC(Sc3ccc(C)cc3)CC2)cc1

Standard InChI:  InChI=1S/C25H28N6O2S/c1-3-16-32-19-8-6-18(7-9-19)26-24-25(28-23-22(27-24)29-33-30-23)31-14-12-21(13-15-31)34-20-10-4-17(2)5-11-20/h4-11,21H,3,12-16H2,1-2H3,(H,26,27,29)

Standard InChI Key:  GYKRCNKLJNUVQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267634

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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: 476.61

Molecular Weight (Monoisotopic): 476.1994

AlogP: 5.61

#Rotatable Bonds: 8

Polar Surface Area: 89.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.55

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