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ID: ALA95252
Max Phase: Preclinical
Molecular Formula: C23H27ClN2
Molecular Weight: 366.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@H]1NCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,21-23,25H,1,11-15H2,2H3/t21-,22+,23+/m1/s1
Standard InChI Key: GORVEHLHYWYCEZ-VJBWXMMDSA-N
Associated Targets(Human)
D283 Med 171 Activities
A 172 535 Activities
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T98G 1524 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 366.94 | Molecular Weight (Monoisotopic): 366.1863 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.49 | CX LogP: 5.19 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 0.02 |
References
| 1. Monsees A, Laschat S, Hotfilder M, Jones PG.. (1998) Diastereoselective synthesis of octahydro-14H-benzo[g]quinolino-[2,3-a]quinolidines. Improved cytotoxic activity against human brain tumor cell lines as a result of the increased rigidity of the molecular backbone., 8 (20): [PMID:9873641] [10.1016/s0960-894x(98)00506-x] |
| 2. Monsees A, Laschat S, Hotfilder M, Wolff J, Bergander K, Terfloth L, Frohlich R. (1997) Synthesis and in vitro cytotoxic activity of novel hexahydro-2H-pyrido[1,2-b]isoquinolines against human brain tumor cell lines, 7 (23): [10.1016/S0960-894X(97)10114-7] |
Source
Source(1):