1'-ethyl-2,3,5,6-tetrahydro-1'H-spiro[pyran-4,4'-pyrrolo[2',3':4,5]pyrano[2,3-c]pyridine]-2'-carboxamide

ID: ALA4781993

Chembl Id: CHEMBL4781993

PubChem CID: 126638437

Max Phase: Preclinical

Molecular Formula: C17H19N3O3

Molecular Weight: 313.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(C(N)=O)cc2c1-c1ccncc1OC21CCOCC1

Standard InChI:  InChI=1S/C17H19N3O3/c1-2-20-13(16(18)21)9-12-15(20)11-3-6-19-10-14(11)23-17(12)4-7-22-8-5-17/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,18,21)

Standard InChI Key:  MPEULGZDXWQEGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781993

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.36

Molecular Weight (Monoisotopic): 313.1426

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.92

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -0.41

References

1.  (2018)  Condensed tricyclic compounds as protein kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data