4-((3-(2-(Phenylsulfonamido)ethyl)phenyl)carbamoyl)phenyl diethylcarbamate

ID: ALA4528294

Chembl Id: CHEMBL4528294

PubChem CID: 155545470

Max Phase: Preclinical

Molecular Formula: C26H29N3O5S

Molecular Weight: 495.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C26H29N3O5S/c1-3-29(4-2)26(31)34-23-15-13-21(14-16-23)25(30)28-22-10-8-9-20(19-22)17-18-27-35(32,33)24-11-6-5-7-12-24/h5-16,19,27H,3-4,17-18H2,1-2H3,(H,28,30)

Standard InChI Key:  CKNUMYCNJNXQFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528294

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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: 495.60

Molecular Weight (Monoisotopic): 495.1828

AlogP: 4.30

#Rotatable Bonds: 10

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.18

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.42

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