ID: ALA1689350
Chembl Id: CHEMBL1689350
PubChem CID: 53325413
Max Phase: Preclinical
Molecular Formula: C26H39N9O9S2
Molecular Weight: 685.79
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
Standard InChI: InChI=1S/C26H39N9O9S2/c1-11(2)20-26(44)33-16(6-19(37)38)24(42)34-17(21(27)39)8-45-46-9-18(31-13(4)36)25(43)32-15(5-14-7-28-10-29-14)23(41)30-12(3)22(40)35-20/h7,10-12,15-18,20H,5-6,8-9H2,1-4H3,(H2,27,39)(H,28,29)(H,30,41)(H,31,36)(H,32,43)(H,33,44)(H,34,42)(H,35,40)(H,37,38)/t12-,15-,16-,17-,18-,20-/m0/s1
Standard InChI Key: CGLKMKUZGHLASK-XZLUIIIWSA-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: 685.79 | Molecular Weight (Monoisotopic): 685.2312 | AlogP: -3.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 283.67 | Molecular Species: ACID | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 6.74 | CX LogP: -5.79 | CX LogD: -6.54 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.13 | Np Likeness Score: 1.04 |
| 1. Ung P, Winkler DA.. (2011) Tripeptide motifs in biology: targets for peptidomimetic design., 54 (5): [PMID:21275407] [10.1021/jm1012984] |
Source(1):
