ID: ALA30955

Max Phase: Preclinical

Molecular Formula: C11H10N2S

Molecular Weight: 202.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C(c2c[nH]cn2)c2sccc2CC1

Standard InChI:  InChI=1S/C11H10N2S/c1-2-8-4-5-14-11(8)9(3-1)10-6-12-7-13-10/h3-7H,1-2H2,(H,12,13)

Standard InChI Key:  VXOQWXOKZCWYOS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 202.28

Molecular Weight (Monoisotopic): 202.0565

AlogP: 2.85

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa: 5.88

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -0.30

References

1. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB..  (2000)  Alpha(2) adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-imidazo)-1,3-dimethyl-6,7-dihydro-thianaphthene as a high-affinity ligand for the alpha(2D) adrenergic receptor.,  43  (7): [PMID:10753480] [10.1021/jm000128r]

2. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB..  (2000)  alpha(2) Adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-Imidazo)-1,3-dimethyl-6,7-dihydrothianaphthene [corrected] as a high-affinity ligand for the alpha(2D) adrenergic receptor.,  43  (5): [PMID:10715142] [10.1021/jm990569e]

Source

Source(1):

• Scientific Literature