ID: ALA3986116
PubChem CID: 124037325
Max Phase: Preclinical
Molecular Formula: C45H63N9O8
Molecular Weight: 858.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)C1CCCNNC(=O)/C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)NCCCCN1
Standard InChI: InChI=1S/C45H63N9O8/c1-2-47-42(59)34-16-11-27-50-54-40(57)24-23-39(56)51-35(21-22-38(46)55)44(61)53-37(28-30-12-5-3-6-13-30)45(62)52-36(43(60)49-26-10-9-25-48-34)29-31-17-19-33(20-18-31)41(58)32-14-7-4-8-15-32/h4,7-8,14-15,17-20,23-24,30,34-37,48,50H,2-3,5-6,9-13,16,21-22,25-29H2,1H3,(H2,46,55)(H,47,59)(H,49,60)(H,51,56)(H,52,62)(H,53,61)(H,54,57)/b24-23-/t34?,35-,36+,37-/m0/s1
Standard InChI Key: JOWFLLHPXZMZMM-AYLGDOLRSA-N
Molfile:
RDKit 2D
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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: 858.05 | Molecular Weight (Monoisotopic): 857.4800 | AlogP: 1.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 258.82 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 9.03 | CX LogP: 1.05 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.15 | Np Likeness Score: 0.27 |
| 1. (2016) Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, |
Source(1):