ID: ALA3664018
Chembl Id: CHEMBL3664018
PubChem CID: 118797810
Max Phase: Preclinical
Molecular Formula: C35H46N4O5
Molecular Weight: 602.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)C(C)c2ccccc2)c1)C(C)O
Standard InChI: InChI=1S/C35H46N4O5/c1-23(2)21-37-34(43)32(25(4)40)36-22-31(41)30(19-26-13-8-6-9-14-26)38-33(42)28-17-12-18-29(20-28)35(44)39(5)24(3)27-15-10-7-11-16-27/h6-18,20,23-25,30-32,36,40-41H,19,21-22H2,1-5H3,(H,37,43)(H,38,42)
Standard InChI Key: RLSADXVPOTXGOV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 602.78 | Molecular Weight (Monoisotopic): 602.3468 | AlogP: 3.33 | #Rotatable Bonds: 15 |
| Polar Surface Area: 131.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 7.98 | CX LogP: 3.64 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -0.54 |
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source(1):
