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ID: ALA103901
Max Phase: Preclinical
Molecular Formula: C22H18N2O5
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CC3
Standard InChI: InChI=1S/C22H18N2O5/c1-2-22(28)14-7-16-19-12(8-24(16)20(26)13(14)9-29-21(22)27)10-3-4-11-17(25)6-5-15(23-19)18(10)11/h5-7,25,28H,2-4,8-9H2,1H3
Standard InChI Key: LGFXZJFDNQNCAG-UHFFFAOYSA-N
Associated Targets(Human)
HOC-21 cell line (38 Activities)
QG-56 (221 Activities)
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Associated Targets(non-human)
P388 (20296 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 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: 390.40 | Molecular Weight (Monoisotopic): 390.1216 | AlogP: 1.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 4.34 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: 1.10 |
References
| 1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Matsumoto K, Kawato Y, Yasuoka M, Sato K, Tagawa H.. (1994) Antitumor agents. 7. Synthesis and antitumor activity of novel hexacyclic camptothecin analogues., 37 (19): [PMID:7932525] [10.1021/jm00045a007] |
Source
Source(1):