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ID: ALA3134498
Max Phase: Preclinical
Molecular Formula: C42H53N5O6
Molecular Weight: 723.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O
Standard InChI: InChI=1S/C42H53N5O6/c1-27(38(49)47-37-40(51)44-33-23-15-14-22-32(33)36(46-37)30-20-12-7-13-21-30)43-39(50)31(24-28-16-8-5-9-17-28)26-35(48)34(25-29-18-10-6-11-19-29)45-41(52)53-42(2,3)4/h5-6,8-11,14-19,22-23,27,30-31,34-35,37,48H,7,12-13,20-21,24-26H2,1-4H3,(H,43,50)(H,44,51)(H,45,52)(H,47,49)/t27-,31+,34-,35+,37-/m0/s1
Standard InChI Key: MKHGYZOIWHXDGL-TUYBRNEQSA-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: 723.91 | Molecular Weight (Monoisotopic): 723.3996 | AlogP: 5.70 | #Rotatable Bonds: 13 |
| Polar Surface Area: 158.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 0.81 | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.15 | Np Likeness Score: 0.01 |
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):