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

ID: ALA5286313

Chembl Id: CHEMBL5286313

Max Phase: Preclinical

Molecular Formula: C25H26N6O3S

Molecular Weight: 490.59

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Sc3ccc(C)cc3)CC2)cc1

Standard InChI:  InChI=1S/C25H26N6O3S/c1-3-33-25(32)17-6-8-18(9-7-17)26-23-24(28-22-21(27-23)29-34-30-22)31-14-12-20(13-15-31)35-19-10-4-16(2)5-11-19/h4-11,20H,3,12-15H2,1-2H3,(H,26,27,29)

Standard InChI Key:  MERISFCVSLWNGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286313

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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: 490.59

Molecular Weight (Monoisotopic): 490.1787

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 106.27

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.44

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