trans-7-chloro-N-ethyl-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine-1-carboxamide

ID: ALA3309942

Chembl Id: CHEMBL3309942

PubChem CID: 118706198

Max Phase: Preclinical

Molecular Formula: C16H21ClN2O2

Molecular Weight: 308.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)N1CCC[C@@H]2Cc3cc(Cl)c(OC)cc3[C@H]21

Standard InChI:  InChI=1S/C16H21ClN2O2/c1-3-18-16(20)19-6-4-5-10-7-11-8-13(17)14(21-2)9-12(11)15(10)19/h8-10,15H,3-7H2,1-2H3,(H,18,20)/t10-,15+/m1/s1

Standard InChI Key:  FGPNNXXGXLBTGA-BMIGLBTASA-N

Alternative Forms

1. Parent:

   

   ALA3309942

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.81

Molecular Weight (Monoisotopic): 308.1292

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.25

References

1. Moreno L, Berenguer I, Diaz A, Marín P, Párraga J, Caignard DH, Figadère B, Cabedo N, Cortes D..  (2014)  Synthesis of new melatoninergic hexahydroindenopyridines.,  24  (15): [PMID:24930835] [10.1016/j.bmcl.2014.05.053]

Source

Source(1):

• Scientific Literature