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ID: ALA402878
Max Phase: Preclinical
Molecular Formula: C42H38N4O4
Molecular Weight: 662.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C42H38N4O4/c47-39-31-17-5-3-15-29(31)37-35(39)27-13-1-7-19-33(27)41(49)45(37)25-11-23-43-21-9-10-22-44-24-12-26-46-38-30-16-4-6-18-32(30)40(48)36(38)28-14-2-8-20-34(28)42(46)50/h1-8,13-20,43-44H,9-12,21-26H2
Standard InChI Key: JALSKZKYKAGIPA-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-435 (38290 Activities)
DU-145 (51482 Activities)
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SN12C (47755 Activities)
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OVCAR-3 (48710 Activities)
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UACC-62 (47335 Activities)
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SF-539 (44845 Activities)
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HCT-116 (91556 Activities)
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HOP-62 (47048 Activities)
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Panel (12 tumour cell lines) (42 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 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: 662.79 | Molecular Weight (Monoisotopic): 662.2893 | AlogP: 6.18 | #Rotatable Bonds: 13 |
| Polar Surface Area: 102.20 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.68 | CX LogP: 4.03 | CX LogD: -1.54 |
| Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.14 | Np Likeness Score: -0.05 |
References
| 1. Nagarajan M, Morrell A, Antony S, Kohlhagen G, Agama K, Pommier Y, Ragazzon PA, Garbett NC, Chaires JB, Hollingshead M, Cushman M.. (2006) Synthesis and biological evaluation of bisindenoisoquinolines as topoisomerase I inhibitors., 49 (17): [PMID:16913702] [10.1021/jm060046o] |
Source
Source(1):