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

ID: ALA4793477

Chembl Id: CHEMBL4793477

PubChem CID: 137502626

Max Phase: Preclinical

Molecular Formula: C19H23N3O2

Molecular Weight: 325.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(C(N)=O)cc2c1-c1ccncc1OC2C1CCCCC1

Standard InChI:  InChI=1S/C19H23N3O2/c1-2-22-15(19(20)23)10-14-17(22)13-8-9-21-11-16(13)24-18(14)12-6-4-3-5-7-12/h8-12,18H,2-7H2,1H3,(H2,20,23)

Standard InChI Key:  IRVDFMPPZOLHDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793477

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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: 325.41

Molecular Weight (Monoisotopic): 325.1790

AlogP: 3.68

#Rotatable Bonds: 3

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: 4.94

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.94

Np Likeness Score: -0.16

References

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

2.  (2018)  Condensed tricyclic compounds as protein kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data