ID: ALA4753300

Max Phase: Preclinical

Molecular Formula: C12H13BrN2O2S

Molecular Weight: 329.22

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCSC[C@@H](C(=O)Nc2cccc(Br)c2)N1

Standard InChI:  InChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m0/s1

Standard InChI Key:  VMAJERDVFCRXCW-JTQLQIEISA-N

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

Properties

Molecular Weight: 329.22

Molecular Weight (Monoisotopic): 327.9881

AlogP: 2.01

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.43

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