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

ID: ALA3740010

Chembl Id: CHEMBL3740010

Max Phase: Preclinical

Molecular Formula: C16H17F2N3O4S2

Molecular Weight: 417.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H17F2N3O4S2/c1-2-25-14(24)11-7-3-4-16(17,18)6-9(7)26-13(11)20-10(22)5-8-12(23)21-15(19)27-8/h8H,2-6H2,1H3,(H,20,22)(H2,19,21,23)

Standard InChI Key:  KCUPVQFZDAERQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740010

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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: 417.46

Molecular Weight (Monoisotopic): 417.0629

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 108.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.17

CX Basic pKa: 2.07

CX LogP: 3.12

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.34

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