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ID: ALA105182
Max Phase: Preclinical
Molecular Formula: C27H23N3O6S
Molecular Weight: 517.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cccs4)ccc3nc2-1
Standard InChI: InChI=1S/C27H23N3O6S/c1-2-27(34)19-12-21-23-16(13-30(21)25(32)18(19)14-36-26(27)33)10-15-11-17(5-6-20(15)29-23)35-8-7-28-24(31)22-4-3-9-37-22/h3-6,9-12,34H,2,7-8,13-14H2,1H3,(H,28,31)
Standard InChI Key: XFPMPYSUYYVBHE-UHFFFAOYSA-N
Associated Targets(Human)
KB (17409 Activities)
HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
L1210 (27553 Activities)
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L1210/Adr (18 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: 517.56 | Molecular Weight (Monoisotopic): 517.1308 | AlogP: 2.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.15 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.13 |
References
| 1. Zhao R, Oreski B, Lown J. (1995) Synthesis and antitumor activity of camptothecin derivatives bearing five-membered heterocycle containing 10-substituents, 5 (24): [10.1016/0960-894X(95)00538-5] |
Source
Source(1):