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ID: ALA2417956
Max Phase: Preclinical
Molecular Formula: C58H105NO6
Molecular Weight: 912.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1c(CC[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@](CC)([C@H]3CC[C@](O)(CC)[C@H](C)O3)C[C@@H]2C)ccc(C)c1O
Standard InChI: InChI=1S/C58H105NO6/c1-11-16-18-20-22-24-26-28-30-32-40-59(41-33-31-29-27-25-23-21-19-17-12-2)43-51-49(37-35-45(7)54(51)61)36-34-44(6)53(60)47(9)55(62)50(13-3)56-46(8)42-58(15-5,65-56)52-38-39-57(63,14-4)48(10)64-52/h35,37,44,46-48,50,52-53,56,60-61,63H,11-34,36,38-43H2,1-10H3/t44-,46+,47+,48+,50+,52-,53+,56+,57-,58+/m1/s1
Standard InChI Key: SEODYYAZUQDUMA-DCBNKPDVSA-N
Associated Targets(Human)
MCF7 126967 Activities
HT-29 80576 Activities
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A549 127892 Activities
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Associated Targets(non-human)
BALB/3T3 534 Activities
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P388 20296 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: 912.48 | Molecular Weight (Monoisotopic): 911.7942 | AlogP: 14.79 | #Rotatable Bonds: 36 |
| Polar Surface Area: 99.46 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.74 | CX Basic pKa: 10.14 | CX LogP: 15.99 | CX LogD: 14.87 |
| Aromatic Rings: 1 | Heavy Atoms: 65 | QED Weighted: 0.06 | Np Likeness Score: 0.99 |
References
| 1. Huczyński A, Rutkowski J, Borowicz I, Wietrzyk J, Maj E, Brzezinski B.. (2013) One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid., 23 (18): [PMID:23932361] [10.1016/j.bmcl.2013.07.040] |
Source
Source(1):