(rac)-ethyl 2-(2-(2-imino-4-oxothiazolidin-5-yl)acetamido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

ID: ALA3740292

Chembl Id: CHEMBL3740292

Max Phase: Preclinical

Molecular Formula: C15H17N3O5S2

Molecular Weight: 383.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2

Standard InChI:  InChI=1S/C15H17N3O5S2/c1-2-23-14(21)11-7-3-4-22-6-9(7)24-13(11)17-10(19)5-8-12(20)18-15(16)25-8/h8H,2-6H2,1H3,(H,17,19)(H2,16,18,20)

Standard InChI Key:  LYVXTVPWBIAERU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740292

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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: 383.45

Molecular Weight (Monoisotopic): 383.0610

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 117.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.17

CX Basic pKa: 2.07

CX LogP: 2.10

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.59

References

1. Katzman BM, Perszyk RE, Yuan H, Tahirovic YA, Sotimehin AE, Traynelis SF, Liotta DC..  (2015)  A novel class of negative allosteric modulators of NMDA receptor function.,  25  (23): [PMID:26525866] [10.1016/j.bmcl.2015.10.046]

Source

Source(1):

• Scientific Literature