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ID: ALA200016
Max Phase: Preclinical
Molecular Formula: C23H27NO3
Molecular Weight: 365.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(CN3CCCC[C@@H]3C)c3ccc(O)cc3c2cc1OC
Standard InChI: InChI=1S/C23H27NO3/c1-15-6-4-5-9-24(15)14-17-10-16-11-22(26-2)23(27-3)13-20(16)21-12-18(25)7-8-19(17)21/h7-8,10-13,15,25H,4-6,9,14H2,1-3H3/t15-/m0/s1
Standard InChI Key: LGGSFSLBLIQBAZ-HNNXBMFYSA-N
Associated Targets(Human)
TF-1 135 Activities
BT-20 503 Activities
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KHOS/NP 40 Activities
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A-431 6446 Activities
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A-375 9258 Activities
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A549 127892 Activities
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HCT-15 51914 Activities
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HT-1376 127 Activities
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PA-1 704 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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BUD-8 11 Activities
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Ramos 1218 Activities
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Daudi 625 Activities
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MES-SA 905 Activities
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MES-SA/Dx5 643 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
MAT-Ly-Lu 18 Activities
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CTLL 28 Activities
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Rattus norvegicus 775804 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
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Properties
| Molecular Weight: 365.47 | Molecular Weight (Monoisotopic): 365.1991 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 10.16 | CX LogP: 3.88 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: 0.00 |
References
| 1. Banwell MG, Bezos A, Burns C, Kruszelnicki I, Parish CR, Su S, Sydnes MO.. (2006) C8c-C15 monoseco-analogues of the phenanthroquinolizidine alkaloids julandine and cryptopleurine exhibiting potent anti-angiogenic properties., 16 (1): [PMID:16236503] [10.1016/j.bmcl.2005.09.032] |
Source
Source(1):