1'-methyl-1'H-spiro[cyclohexane-1,4'-pyrrolo[2',3':4,5]pyrano[2,3-c]pyridine]-2'-carboxamide

ID: ALA4776812

Chembl Id: CHEMBL4776812

PubChem CID: 126638146

Max Phase: Preclinical

Molecular Formula: C17H19N3O2

Molecular Weight: 297.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(C(N)=O)cc2c1-c1ccncc1OC21CCCCC1

Standard InChI:  InChI=1S/C17H19N3O2/c1-20-13(16(18)21)9-12-15(20)11-5-8-19-10-14(11)22-17(12)6-3-2-4-7-17/h5,8-10H,2-4,6-7H2,1H3,(H2,18,21)

Standard InChI Key:  QXPHUXPNTWFKOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776812

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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: 297.36

Molecular Weight (Monoisotopic): 297.1477

AlogP: 2.74

#Rotatable Bonds: 1

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.93

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.14

References

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

Source

Source(1):

• Patent Bioactivity Data