ID: ALA3818593
Chembl Id: CHEMBL3818593
PubChem CID: 127048410
Max Phase: Preclinical
Molecular Formula: C25H42N6O12
Molecular Weight: 618.64
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CCC(=O)O)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/C25H42N6O12/c1-11(2)9-16(22(39)28-15(25(42)43)5-7-18(26)35)29-24(41)20(12(3)33)31-23(40)17(10-32)30-21(38)14(27-13(4)34)6-8-19(36)37/h11-12,14-17,20,32-33H,5-10H2,1-4H3,(H2,26,35)(H,27,34)(H,28,39)(H,29,41)(H,30,38)(H,31,40)(H,36,37)(H,42,43)/t12-,14+,15+,16+,17+,20+/m1/s1
Standard InChI Key: YPLMJGYIHYVAIE-MPNIINQASA-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: 618.64 | Molecular Weight (Monoisotopic): 618.2861 | AlogP: -3.94 | #Rotatable Bonds: 20 |
| Polar Surface Area: 303.65 | Molecular Species: ACID | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: -4.84 | CX LogD: -11.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 43 | QED Weighted: 0.06 | Np Likeness Score: 0.39 |
| 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):
