4-((3-((Pyridine-3-sulfonamido)methyl)phenyl)carbamoyl)phenyl diethylcarbamate

ID: ALA4577751

PubChem CID: 155564984

Max Phase: Preclinical

Molecular Formula: C24H26N4O5S

Molecular Weight: 482.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccnc3)c2)cc1

Standard InChI:  InChI=1S/C24H26N4O5S/c1-3-28(4-2)24(30)33-21-12-10-19(11-13-21)23(29)27-20-8-5-7-18(15-20)16-26-34(31,32)22-9-6-14-25-17-22/h5-15,17,26H,3-4,16H2,1-2H3,(H,27,29)

Standard InChI Key:  OLRZIANZJZAORL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7735  -17.3302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645  -18.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305  -17.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1356  -16.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227  -16.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151  -17.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3107  -16.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038  -15.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952  -16.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1918  -17.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826  -16.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672  -16.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676  -16.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -15.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566  -16.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610  -16.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670  -17.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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  6  7  2  0
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  9  4  1  0
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 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577751

   ---

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: 482.56

Molecular Weight (Monoisotopic): 482.1624

AlogP: 3.65

#Rotatable Bonds: 9

Polar Surface Area: 117.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.92

CX Basic pKa: 1.09

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.74

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