methyl 4-[[5-[4-(4-chlorophenoxy)-1-piperidyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

ID: ALA5271355

Chembl Id: CHEMBL5271355

Max Phase: Preclinical

Molecular Formula: C23H21ClN6O4

Molecular Weight: 480.91

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C23H21ClN6O4/c1-32-23(31)14-2-6-16(7-3-14)25-21-22(27-20-19(26-21)28-34-29-20)30-12-10-18(11-13-30)33-17-8-4-15(24)5-9-17/h2-9,18H,10-13H2,1H3,(H,25,26,28)

Standard InChI Key:  UVCKLAUAUUICQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271355

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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: 480.91

Molecular Weight (Monoisotopic): 480.1313

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 115.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.21

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