3-cyclopropyl-4,4-dimethyl-1,4-dihydropyrrolo[2',3':4,5]pyrano[2,3-c]pyridine-2-carboxamide

ID: ALA4792305

Chembl Id: CHEMBL4792305

PubChem CID: 126638441

Max Phase: Preclinical

Molecular Formula: C16H17N3O2

Molecular Weight: 283.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(C3CC3)c21

Standard InChI:  InChI=1S/C16H17N3O2/c1-16(2)12-11(8-3-4-8)14(15(17)20)19-13(12)9-5-6-18-7-10(9)21-16/h5-8,19H,3-4H2,1-2H3,(H2,17,20)

Standard InChI Key:  ISQMHRGAJWVQET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792305

   ---

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: 283.33

Molecular Weight (Monoisotopic): 283.1321

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.99

CX LogP: 1.25

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: 0.21

References

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

Source

Source(1):

• Patent Bioactivity Data