N,N-diethyl-2-(2-(4-methoxyphenyl)-4,6-dimethyl-1H-indol-1-yl)acetamide

ID: ALA3634876

Chembl Id: CHEMBL3634876

PubChem CID: 122196423

Max Phase: Preclinical

Molecular Formula: C23H28N2O2

Molecular Weight: 364.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)cc2c(C)cc(C)cc21

Standard InChI:  InChI=1S/C23H28N2O2/c1-6-24(7-2)23(26)15-25-21(18-8-10-19(27-5)11-9-18)14-20-17(4)12-16(3)13-22(20)25/h8-14H,6-7,15H2,1-5H3

Standard InChI Key:  RKBQFQARDYWAHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634876

   ---

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: 364.49

Molecular Weight (Monoisotopic): 364.2151

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.17

References

1. Narlawar R, Werry EL, Scarf AM, Hanani R, Chua SW, King VA, Barron ML, Martins RN, Ittner LM, Rendina LM, Kassiou M..  (2015)  First Demonstration of Positive Allosteric-like Modulation at the Human Wild Type Translocator Protein (TSPO).,  58  (21): [PMID:26461041] [10.1021/acs.jmedchem.5b01288]

2. Vo, Sophie V., Banister, Samuel D., Freelander, Isaac, Werry, Eryn L., Reekie, Tristan A., Ittner, Lars M., Kassiou, Michael.  (2020)  Reversing binding sensitivity to A147T translocator protein,  11  (4): [PMID:33479652] [10.1039/c9md00580c]

Source

Source(1):

• Scientific Literature