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

ID: ALA5287230

Chembl Id: CHEMBL5287230

Max Phase: Preclinical

Molecular Formula: C24H23ClN6O3S

Molecular Weight: 511.01

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23ClN6O3S/c1-2-33-24(32)15-3-7-17(8-4-15)26-22-23(28-21-20(27-22)29-34-30-21)31-13-11-19(12-14-31)35-18-9-5-16(25)6-10-18/h3-10,19H,2,11-14H2,1H3,(H,26,27,29)

Standard InChI Key:  IHDPWPXKUCBZPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287230

   ---

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: 511.01

Molecular Weight (Monoisotopic): 510.1241

AlogP: 5.35

#Rotatable Bonds: 7

Polar Surface Area: 106.27

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.52

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