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ID: ALA5286945
Chembl Id: CHEMBL5286945
Max Phase: Preclinical
Molecular Formula: C34H41N5O11
Molecular Weight: 695.73
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1c2c(nc3ccc(OCc4cn(C(COC(CO)CO)COC(CO)CO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
Standard InChI: InChI=1S/C34H41N5O11/c1-3-24-25-7-21(47-15-19-9-39(37-36-19)20(16-48-22(11-40)12-41)17-49-23(13-42)14-43)5-6-29(25)35-31-26(24)10-38-30(31)8-28-27(32(38)44)18-50-33(45)34(28,46)4-2/h5-9,20,22-23,40-43,46H,3-4,10-18H2,1-2H3/t34-/m1/s1
Standard InChI Key: DUXHKHPWMFQEPU-UUWRZZSWSA-N
Alternative Forms
Associated Targets(Human)
A549 (127892 Activities)
NCI-H1299 (3248 Activities)
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NCI-H520 (551 Activities)
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SBC-5 (135 Activities)
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SBC-3 (23 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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Calculated Properties
| Molecular Weight: 695.73 | Molecular Weight (Monoisotopic): 695.2803 | AlogP: 0.09 | #Rotatable Bonds: 16 |
| Polar Surface Area: 220.74 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.90 | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.09 | Np Likeness Score: 0.37 |
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):