N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]-2,2-trimethyleneethyl)butanamide

ID: ALA207625

Chembl Id: CHEMBL207625

PubChem CID: 11536939

Max Phase: Preclinical

Molecular Formula: C19H26N2O2

Molecular Weight: 314.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCC1

Standard InChI:  InChI=1S/C19H26N2O2/c1-4-6-18(22)20-13-19(9-5-10-19)16-12-21(2)17-8-7-14(23-3)11-15(16)17/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,20,22)

Standard InChI Key:  SGBFLKCLNZGGJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA207625

   N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]-2,2-trimethyleneethyl)butanamide

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: 314.43

Molecular Weight (Monoisotopic): 314.1994

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 43.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.52

References

1. Tsotinis A, Vlachou M, Papahatjis DP, Calogeropoulou T, Nikas SP, Garratt PJ, Piccio V, Vonhoff S, Davidson K, Teh MT, Sugden D..  (2006)  Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-methoxy-1-methyltryptamines.,  49  (12): [PMID:16759094] [10.1021/jm0512544]

Source

Source(1):

• Scientific Literature