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ID: ALA441058
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)c3c1c2CCO3
Standard InChI: InChI=1S/C22H19N3O5/c1-2-22(28)13-7-16-18-11(8-25(16)20(26)12(13)9-30-21(22)27)10-5-6-29-19-14(23)3-4-15(24-18)17(10)19/h3-4,7,28H,2,5-6,8-9,23H2,1H3/t22-/m0/s1
Standard InChI Key: WDIISTCWBKBIBM-QFIPXVFZSA-N
Associated Targets(Human)
HOC-21 cell line (38 Activities)
QG-56 (221 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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Associated Targets(non-human)
P388 (20296 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: 405.41 | Molecular Weight (Monoisotopic): 405.1325 | AlogP: 1.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 4.67 | CX LogP: 0.27 | CX LogD: 0.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: 0.94 |
References
| 1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Kawato Y, Hirota Y, Sato K, Terasawa H.. (1998) Synthesis and antitumor activity of ring A- and F-modified hexacyclic camptothecin analogues., 41 (13): [PMID:9632364] [10.1021/jm970765q] |
Source
Source(1):