SID17431606

ID: ALA1558179

Chembl Id: CHEMBL1558179

Cas Number: 526190-77-2

PubChem CID: 2937437

Max Phase: Preclinical

Molecular Formula: C16H19N3O4S2

Molecular Weight: 381.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H19N3O4S2/c1-7-3-4-8-9(5-7)24-14(12(8)15(22)23-2)18-11(20)6-10-13(21)19-16(17)25-10/h7,10H,3-6H2,1-2H3,(H,18,20)(H2,17,19,21)

Standard InChI Key:  AMTJCNRDHQNAFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1558179

   Methyl 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: 381.48

Molecular Weight (Monoisotopic): 381.0817

AlogP: 1.94

#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: 3.17

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.62

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