SID22404546

ID: ALA1313724

Chembl Id: CHEMBL1313724

Cas Number: 514182-05-9

PubChem CID: 4344962

Max Phase: Preclinical

Molecular Formula: C19H25N3O4S2

Molecular Weight: 423.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H25N3O4S2/c1-19(2,3)9-5-6-10-11(7-9)27-16(14(10)17(25)26-4)21-13(23)8-12-15(24)22-18(20)28-12/h9,12H,5-8H2,1-4H3,(H,21,23)(H2,20,22,24)

Standard InChI Key:  NBJBGYVZDDHBBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313724

   Methyl 6-tert-butyl-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: 423.56

Molecular Weight (Monoisotopic): 423.1286

AlogP: 2.97

#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: 4.20

CX LogD: 1.92

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -1.51

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