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ID: ALA4074087
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1c(CO)c2n(c1-c1ccccc1)CCc1c-2[nH]c2ccccc12
Standard InChI: InChI=1S/C22H20N2O2/c25-12-17-18(13-26)22-20-16(15-8-4-5-9-19(15)23-20)10-11-24(22)21(17)14-6-2-1-3-7-14/h1-9,23,25-26H,10-13H2
Standard InChI Key: ZZDBOAWCKDLQRI-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
HCT-116 (91556 Activities)
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PC-3 (62116 Activities)
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NCI-H460 (60772 Activities)
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NCI-H526 (216 Activities)
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NCI-H211 (20 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 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: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.18 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 0.17 |
References
| 1. Chang SM, Christian W, Wu MH, Chen TL, Lin YW, Suen CS, Pidugu HB, Detroja D, Shah A, Hwang MJ, Su TL, Lee TC.. (2017) Novel indolizino[8,7-b]indole hybrids as anti-small cell lung cancer agents: Regioselective modulation of topoisomerase II inhibitory and DNA crosslinking activities., 127 [PMID:28064078] [10.1016/j.ejmech.2016.12.046] |
Source
Source(1):