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ID: ALA5278089
Max Phase: Preclinical
Molecular Formula: C21H18N2O4S
Molecular Weight: 394.45
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CS
Standard InChI: InChI=1S/C21H18N2O4S/c1-2-21(26)15-7-17-18-12(8-23(17)19(24)13(15)9-27-20(21)25)14(10-28)11-5-3-4-6-16(11)22-18/h3-7,26,28H,2,8-10H2,1H3/t21-/m0/s1
Standard InChI Key: UBRXAFRHRLKFID-NRFANRHFSA-N
Associated Targets(Human)
MSTO-211H 316 Activities
HeLa 62764 Activities
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A-431 6446 Activities
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NCI-H460 60772 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: 394.45 | Molecular Weight (Monoisotopic): 394.0987 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 3.00 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 0.93 |
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):