ID: ALA3972636
PubChem CID: 124037308
Max Phase: Preclinical
Molecular Formula: C42H56N8O10
Molecular Weight: 832.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)OC2CCC(N2)OC(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
Standard InChI: InChI=1S/C42H56N8O10/c43-33(51)19-18-30-39(55)47-32(23-25-9-3-1-4-10-25)40(56)46-31(24-26-14-16-28(17-15-26)36(52)27-11-5-2-6-12-27)38(54)45-22-8-7-13-29(37(44)53)48-41(57)59-34-20-21-35(50-34)60-42(58)49-30/h2,5-6,11-12,14-17,25,29-32,34-35,50H,1,3-4,7-10,13,18-24H2,(H2,43,51)(H2,44,53)(H,45,54)(H,46,56)(H,47,55)(H,48,57)(H,49,58)/t29-,30-,31+,32-,34?,35?/m0/s1
Standard InChI Key: LDJXITHKGQINMY-UAZCXGOXSA-N
Molfile:
RDKit 2D
60 64 0 0 1 0 0 0 0 0999 V2000
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3.6996 8.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9223 7.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 4.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3406 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8607 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3962 -1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8233 -3.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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4 5 1 0
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11 12 1 0
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13 14 1 0
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17 18 2 0
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19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
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28 29 1 6
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28 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 1
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50 51 1 0
51 52 1 0
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56 6 1 0
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20 58 1 1
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58 60 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 832.96 | Molecular Weight (Monoisotopic): 832.4119 | AlogP: 1.68 | #Rotatable Bonds: 10 |
| Polar Surface Area: 279.24 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.88 | CX Basic pKa: ┄ | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 60 | QED Weighted: 0.16 | Np Likeness Score: 0.32 |
| 1. (2016) Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, |
Source(1):