(rac)-2-(2-(2-imino-4-oxothiazolidin-5-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

ID: ALA3742148

Chembl Id: CHEMBL3742148

PubChem CID: 137631230

Max Phase: Preclinical

Molecular Formula: C14H15N3O4S2

Molecular Weight: 353.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1NC(=O)C(CC(=O)Nc2sc3c(c2C(=O)O)CCCC3)S1

Standard InChI:  InChI=1S/C14H15N3O4S2/c15-14-17-11(19)8(23-14)5-9(18)16-12-10(13(20)21)6-3-1-2-4-7(6)22-12/h8H,1-5H2,(H,16,18)(H,20,21)(H2,15,17,19)

Standard InChI Key:  CGTLUGZPUHMIDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742148

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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: 353.43

Molecular Weight (Monoisotopic): 353.0504

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 119.35

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: 2.07

CX LogP: 2.81

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.64

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