ID: ALA4108142
PubChem CID: 71475842
Max Phase: Preclinical
Molecular Formula: C40H51N7O8
Molecular Weight: 757.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)/C=C/C(=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/C40H51N7O8/c41-33(48)19-18-30-39(54)47-32(23-25-9-3-1-4-10-25)40(55)46-31(24-26-14-16-28(17-15-26)36(51)27-11-5-2-6-12-27)38(53)43-22-8-7-13-29(37(42)52)44-34(49)20-21-35(50)45-30/h2,5-6,11-12,14-17,20-21,25,29-32H,1,3-4,7-10,13,18-19,22-24H2,(H2,41,48)(H2,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,55)(H,47,54)/b21-20+/t29-,30-,31+,32-/m0/s1
Standard InChI Key: NBNYXFCHNYKOOT-JCBKMTHPSA-N
Molfile:
RDKit 2D
55 58 0 0 1 0 0 0 0 0999 V2000
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0.9419 7.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2027 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9318 1.7266 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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23 39 1 0
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42 43 1 6
43 44 1 0
44 45 1 0
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48 49 1 0
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53 55 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 757.89 | Molecular Weight (Monoisotopic): 757.3799 | AlogP: 0.98 | #Rotatable Bonds: 10 |
| Polar Surface Area: 248.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.90 | CX Basic pKa: ┄ | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.17 | Np Likeness Score: 0.37 |
| 1. (2016) Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, |
Source(1):