4-(1H-indol-7-yl-carbamoyl)phenyl diethylcarbamate

ID: ALA4583491

Chembl Id: CHEMBL4583491

Cas Number: 1237541-73-9

PubChem CID: 46862257

Max Phase: Preclinical

Molecular Formula: C20H21N3O3

Molecular Weight: 351.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc3cc[nH]c23)cc1

Standard InChI:  InChI=1S/C20H21N3O3/c1-3-23(4-2)20(25)26-16-10-8-15(9-11-16)19(24)22-17-7-5-6-14-12-13-21-18(14)17/h5-13,21H,3-4H2,1-2H3,(H,22,24)

Standard InChI Key:  WCGIKJOMEYPSIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583491

   4-((1H-Indol-7-yl)carbamoyl)phenyl diethylcarbamate

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: 351.41

Molecular Weight (Monoisotopic): 351.1583

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.05

References

1. Summer SL, Kell SA, Zhu Z, Moore R, Liotta DC, Myers SJ, Koszalka GW, Traynelis SF, Menaldino DS..  (2019)  Di-aryl Sulfonamide Motif Adds π-Stacking Bulk in Negative Allosteric Modulators of the NMDA Receptor.,  10  (3): [PMID:30891121] [10.1021/acsmedchemlett.8b00395]

Source

Source(1):

• Scientific Literature