SID17410561

ID: ALA1408327

Chembl Id: CHEMBL1408327

Cas Number: 302804-56-4

PubChem CID: 2879203

Max Phase: Preclinical

Molecular Formula: C15H17N3O4S2

Molecular Weight: 367.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2

Standard InChI:  InChI=1S/C15H17N3O4S2/c1-22-14(21)11-7-4-2-3-5-8(7)23-13(11)17-10(19)6-9-12(20)18-15(16)24-9/h9H,2-6H2,1H3,(H,17,19)(H2,16,18,20)

Standard InChI Key:  IKMGKIYQGHMRGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1408327

   Methyl 2-{[(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-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: 367.45

Molecular Weight (Monoisotopic): 367.0660

AlogP: 1.70

#Rotatable Bonds: 4

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: 2.89

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.87

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