(R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

ID: ALA4751096

Chembl Id: CHEMBL4751096

PubChem CID: 162651908

Max Phase: Preclinical

Molecular Formula: C12H12FIN2O2S

Molecular Weight: 394.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(I)c2)N1

Standard InChI:  InChI=1S/C12H12FIN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1

Standard InChI Key:  JEWJJFYAMVDYEG-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA4751096

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.21

Molecular Weight (Monoisotopic): 393.9648

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -1.72

References

1. Kent CN,Fulton MG,Stillwell KJ,Dickerson JW,Loch MT,Rodriguez AL,Blobaum AL,Boutaud O,Rook JL,Niswender CM,Conn PJ,Lindsley CW.  (2021)  Discovery and optimization of a novel CNS penetrant series of mGlu PAMs based on a 1,4-thiazepane core with in vivo efficacy in a preclinical Parkinsonian model.,  37  [PMID:33556572] [10.1016/j.bmcl.2021.127838]

Source

Source(1):

• Scientific Literature