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ID: ALA1334875
Max Phase: Preclinical
Molecular Formula: C27H30N4O5
Molecular Weight: 490.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1
Standard InChI: InChI=1S/C27H30N4O5/c1-18-11-12-22(35-2)21(15-18)31(24(32)17-29-26(33)23-10-6-14-36-23)25(19-7-5-13-28-16-19)27(34)30-20-8-3-4-9-20/h5-7,10-16,20,25H,3-4,8-9,17H2,1-2H3,(H,29,33)(H,30,34)
Standard InChI Key: IWNYQMUWQNJHTR-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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Associated Targets(non-human)
vpr Aberrant vpr protein (14595 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: 490.56 | Molecular Weight (Monoisotopic): 490.2216 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.73 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):