ID: ALA103604
Chembl Id: CHEMBL103604
PubChem CID: 10005868
Max Phase: Preclinical
Molecular Formula: C26H24N2O8
Molecular Weight: 492.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(COC(C)=O)c1c2COC(C)=O
Standard InChI: InChI=1S/C26H24N2O8/c1-4-26(33)19-8-21-23-16(9-28(21)24(31)18(19)12-36-25(26)32)17(11-35-14(3)30)22-15(10-34-13(2)29)6-5-7-20(22)27-23/h5-8,33H,4,9-12H2,1-3H3
Standard InChI Key: KIGUEGSTSFPJCI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 492.48 | Molecular Weight (Monoisotopic): 492.1533 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.71 | CX Basic pKa: 2.59 | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 0.88 |
| 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] |
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