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ID: ALA2418092
Max Phase: Preclinical
Molecular Formula: C42H73NO6
Molecular Weight: 688.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)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/C42H73NO6/c1-11-16-24-43(25-17-12-2)27-35-33(21-19-29(7)38(35)45)20-18-28(6)37(44)31(9)39(46)34(13-3)40-30(8)26-42(15-5,49-40)36-22-23-41(47,14-4)32(10)48-36/h19,21,28,30-32,34,36-37,40,44-45,47H,11-18,20,22-27H2,1-10H3/t28-,30+,31+,32+,34+,36-,37+,40+,41-,42+/m1/s1
Standard InChI Key: BKYSEXHXPZHODW-PMIKCFCDSA-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)
P388 20296 Activities
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BALB/3T3 534 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: 688.05 | Molecular Weight (Monoisotopic): 687.5438 | AlogP: 8.55 | #Rotatable Bonds: 20 |
| 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: 8.88 | CX LogD: 7.75 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.13 | Np Likeness Score: 1.23 |
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):