ID: ALA3275394
Chembl Id: CHEMBL3275394
PubChem CID: 90679028
Max Phase: Preclinical
Molecular Formula: C17H22Cl2N2O
Molecular Weight: 341.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1
Standard InChI: InChI=1S/C17H22Cl2N2O/c1-21-8-7-11-3-2-4-16(13(11)10-21)20-17(22)12-5-6-14(18)15(19)9-12/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,16-/m1/s1
Standard InChI Key: MWEVQAAGLFTBSC-PVXIVEMSSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 341.28 | Molecular Weight (Monoisotopic): 340.1109 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.20 | CX LogP: 3.55 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.72 |
| 1. Mathison IW, Morgan PH.. (1976) Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines., 19 (3): [PMID:1255662] [10.1021/jm00225a009] |
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