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ID: ALA5277752
Max Phase: Preclinical
Molecular Formula: C25H22N2O7
Molecular Weight: 462.46
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C(\C)C(=O)OC)c(O)ccc3nc2-1
Standard InChI: InChI=1S/C25H22N2O7/c1-4-25(32)17-9-19-21-13(10-27(19)22(29)16(17)11-34-24(25)31)8-14-15(7-12(2)23(30)33-3)20(28)6-5-18(14)26-21/h5-9,28,32H,4,10-11H2,1-3H3/b12-7+/t25-/m0/s1
Standard InChI Key: RFDLOZLLRJVPSF-FRHHVXPKSA-N
Associated Targets(Human)
HCT-8 3484 Activities
SGC-7901 2773 Activities
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HepG2 196354 Activities
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KB 17409 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 462.46 | Molecular Weight (Monoisotopic): 462.1427 | AlogP: 2.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 127.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 3.10 | CX LogP: 1.85 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 1.26 |
References
| 1. Khaiwa N, Maarouf NR, Darwish MH, Alhamad DWM, Sebastian A, Hamad M, Omar HA, Orive G, Al-Tel TH.. (2021) Camptothecin's journey from discovery to WHO Essential Medicine: Fifty years of promise., 223 [PMID:34175539] [10.1016/j.ejmech.2021.113639] |
Source
Source(1):