SID17431462

ID: ALA1566233

Chembl Id: CHEMBL1566233

Cas Number: 514182-07-1

PubChem CID: 3156574

Max Phase: Preclinical

Molecular Formula: C17H21N3O4S2

Molecular Weight: 395.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2

Standard InChI:  InChI=1S/C17H21N3O4S2/c1-3-24-16(23)13-9-5-4-8(2)6-10(9)25-15(13)19-12(21)7-11-14(22)20-17(18)26-11/h8,11H,3-7H2,1-2H3,(H,19,21)(H2,18,20,22)

Standard InChI Key:  PEBUPNOMTVMQHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1566233

   Ethyl 2-(2-(2-imino-4-oxothiazolidin-5-yl)acetamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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: 395.51

Molecular Weight (Monoisotopic): 395.0973

AlogP: 2.33

#Rotatable Bonds: 5

Polar Surface Area: 110.85

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.47

CX Basic pKa: 0.90

CX LogP: 3.53

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays