ID: ALA383706
Chembl Id: CHEMBL383706
Cas Number: 291305-06-1
PubChem CID: 9908126
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N2O2S
Molecular Weight: 385.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
Standard InChI: InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1
Standard InChI Key: HGBGXSPIBLZGHS-SJCJKPOMSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 385.32 | Molecular Weight (Monoisotopic): 384.0466 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.30 | CX Basic pKa: 8.85 | CX LogP: 3.57 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.42 |
| 1. Middleton DS, Andrews M, Glossop P, Gymer G, Jessiman A, Johnson PS, Mackenny M, Pitcher MJ, Rooker T, Stobie A, Tang K, Morgan P.. (2006) Designing rapid onset selective serotonin re-uptake inhibitors. Part 1: Structure-activity relationships of substituted (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydro-1-naphthaleneamine., 16 (5): [PMID:16314097] [10.1016/j.bmcl.2005.11.031] |
| 2. Middleton DS, Andrews M, Glossop P, Gymer G, Hepworth D, Jessiman A, Johnson PS, Mackenny M, Pitcher MJ, Rooker T, Stobie A, Tang K, Morgan P.. (2008) Designing rapid onset selective serotonin re-uptake inhibitors. 2: structure-activity relationships of substituted (aryl)benzylamines., 18 (14): [PMID:18571404] [10.1016/j.bmcl.2008.06.001] |
| 3. PubChem BioAssay data set, |
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