ID: ALA4758183

Max Phase: Preclinical

Molecular Formula: C12H12BrClN2O2S

Molecular Weight: 363.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C12H12BrClN2O2S/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:  BYVAPGOEUAONCD-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: 363.66

Molecular Weight (Monoisotopic): 361.9491

AlogP: 2.66

#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: 10.29

CX Basic pKa:

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.50

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