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

ID: ALA5273732

Chembl Id: CHEMBL5273732

Max Phase: Preclinical

Molecular Formula: C26H29N7O2S

Molecular Weight: 503.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H29N7O2S/c1-3-14-27-26(34)18-6-8-19(9-7-18)28-24-25(30-23-22(29-24)31-35-32-23)33-15-12-21(13-16-33)36-20-10-4-17(2)5-11-20/h4-11,21H,3,12-16H2,1-2H3,(H,27,34)(H,28,29,31)

Standard InChI Key:  OVJXZDCYTDURKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273732

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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: 503.63

Molecular Weight (Monoisotopic): 503.2103

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 109.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.88

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.65

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