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ID: ALA3349014
Max Phase: Preclinical
Molecular Formula: C48H74O14
Molecular Weight: 875.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Standard InChI: InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26+,28-,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-/m1/s1
Standard InChI Key: AZSNMRSAGSSBNP-KVWZWUNTSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SH-SY5Y (11521 Activities)
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HEK293 (82097 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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polC DNA polymerase III (243 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 875.11 | Molecular Weight (Monoisotopic): 874.5079 | AlogP: 5.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 170.06 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.47 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.20 | Np Likeness Score: 2.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):