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ID: ALA3134497
Max Phase: Preclinical
Molecular Formula: C54H55N5O7
Molecular Weight: 886.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
Standard InChI: InChI=1S/C54H55N5O7/c1-3-31-66-43-29-27-40(28-30-43)49(61)39-23-25-41(26-24-39)52(63)57-46(33-37-17-9-5-10-18-37)47(60)34-42(32-36-15-7-4-8-16-36)53(64)55-35(2)51(62)59-50-54(65)56-45-22-14-13-21-44(45)48(58-50)38-19-11-6-12-20-38/h1,4-5,7-10,13-18,21-30,35,38,42,46-47,50,60H,6,11-12,19-20,31-34H2,2H3,(H,55,64)(H,56,65)(H,57,63)(H,59,62)/t35-,42+,46-,47+,50-/m0/s1
Standard InChI Key: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Associated Targets(Human)
Gamma-secretase subunit PEN-2 38 Activities
Nicastrin 2 Activities
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Presenilin 1 302 Activities
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Gamma-secretase 4915 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: 886.06 | Molecular Weight (Monoisotopic): 885.4101 | AlogP: 6.85 | #Rotatable Bonds: 18 |
| Polar Surface Area: 175.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 0.81 | CX LogP: 8.07 | CX LogD: 8.07 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.05 | Np Likeness Score: -0.19 |
References
| 1. Gertsik N, Ballard TE, Am Ende CW, Johnson DS, Li YM.. (2014) Development of CBAP-BPyne, a probe for γ-secretase and presenilinase., 5 (3): [PMID:24914408] [10.1039/c3md00281k] |
Source
Source(1):