ID: ALA3818761
Chembl Id: CHEMBL3818761
PubChem CID: 127052511
Max Phase: Preclinical
Molecular Formula: C26H42N8O10
Molecular Weight: 626.67
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C26H42N8O10/c1-12(2)7-17(22(39)31-16(26(43)44)5-6-20(27)38)32-25(42)21(13(3)36)34-24(41)19(10-35)33-23(40)18(30-14(4)37)8-15-9-28-11-29-15/h9,11-13,16-19,21,35-36H,5-8,10H2,1-4H3,(H2,27,38)(H,28,29)(H,30,37)(H,31,39)(H,32,42)(H,33,40)(H,34,41)(H,43,44)/t13-,16+,17+,18+,19+,21+/m1/s1
Standard InChI Key: WDXWZYQYQDBYIM-NCGIYZOMSA-N
| 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: Protein | 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: 626.67 | Molecular Weight (Monoisotopic): 626.3024 | AlogP: -3.83 | #Rotatable Bonds: 19 |
| Polar Surface Area: 295.03 | Molecular Species: ACID | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 6.74 | CX LogP: -6.07 | CX LogD: -6.82 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.07 | Np Likeness Score: 0.23 |
| 1. Ehrt C, Brinkjost T, Koch O.. (2016) Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design., 59 (9): [PMID:27046190] [10.1021/acs.jmedchem.6b00078] |
Source(1):
