ID: ALA213685
Chembl Id: CHEMBL213685
PubChem CID: 11849740
Max Phase: Preclinical
Molecular Formula: C40H35N5O4
Molecular Weight: 649.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCNCCNCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C40H35N5O4/c46-37-29-13-5-3-11-27(29)35-33(37)25-9-1-7-15-31(25)39(48)44(35)23-21-42-19-17-41-18-20-43-22-24-45-36-28-12-4-6-14-30(28)38(47)34(36)26-10-2-8-16-32(26)40(45)49/h1-16,41-43H,17-24H2
Standard InChI Key: QSRCECHXALOPRL-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 649.75 | Molecular Weight (Monoisotopic): 649.2689 | AlogP: 4.21 | #Rotatable Bonds: 12 |
| Polar Surface Area: 114.23 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.96 | CX LogP: 2.97 | CX LogD: 0.79 |
| Aromatic Rings: 6 | Heavy Atoms: 49 | QED Weighted: 0.17 | Np Likeness Score: -0.05 |
| 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] |
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