| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4277612
Max Phase: Preclinical
Molecular Formula: C40H48N6O9S3
Molecular Weight: 853.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(OC(=O)OCCSSCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
Standard InChI: InChI=1S/C40H48N6O9S3/c1-5-40(54-38(51)52-15-17-58-57-16-14-41-32(47)13-9-8-12-31-34-29(22-56-31)44-37(50)45-34)27-18-30-33-25(20-46(30)35(48)26(27)21-53-36(40)49)24(19-42-55-39(2,3)4)23-10-6-7-11-28(23)43-33/h6-7,10-11,18-19,29,31,34H,5,8-9,12-17,20-22H2,1-4H3,(H,41,47)(H2,44,45,50)/b42-19+/t29-,31-,34-,40-/m0/s1
Standard InChI Key: KVNXBNOUUGVGCX-AIWAZMOTSA-N
Associated Targets(Human)
SK-OV-3 (52876 Activities)
A-431 (6446 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Streptavidin (24 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 |
|---|
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: 853.06 | Molecular Weight (Monoisotopic): 852.2645 | AlogP: 5.61 | #Rotatable Bonds: 16 |
| Polar Surface Area: 188.54 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.16 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.32 |
References
| 1. Minenkova O, Vesci L, De Santis R, Santapaola D, Cincinelli R, Musso L, Dallavalle S, Giannini G.. (2018) Growth inhibition of human ovarian carcinoma by a novel AvidinOX-anchored biotinylated camptothecin derivative., 28 (20): [PMID:30243588] [10.1016/j.bmcl.2018.09.017] |
Source
Source(1):