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ID: ALA379721
Max Phase: Preclinical
Molecular Formula: C41H36N4O4
Molecular Weight: 648.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
Standard InChI Key: LNUSUIGEDBJTHT-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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HCT-116 (91556 Activities)
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HOP-62 (47048 Activities)
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SF-539 (44845 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 648.76 | Molecular Weight (Monoisotopic): 648.2737 | AlogP: 5.79 | #Rotatable Bonds: 12 |
| 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: 10.32 | CX LogP: 3.52 | CX LogD: -0.03 |
| Aromatic Rings: 6 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -0.06 |
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] |
| 2. Yu LM, Hu Z, Chen Y, Ravji A, Lopez S, Plescia CB, Yu Q, Yang H, Abdelmalak M, Saha S, Agama K, Kiselev E, Marchand C, Pommier Y, An LK.. (2018) Synthesis and structure-activity relationship of furoquinolinediones as inhibitors of Tyrosyl-DNA phosphodiesterase 2 (TDP2)., 151 [PMID:29677635] [10.1016/j.ejmech.2018.04.024] |
Source
Source(1):