ID: ALA4241845
Chembl Id: CHEMBL4241845
PubChem CID: 101886359
Max Phase: Preclinical
Molecular Formula: C31H51N9O10S
Molecular Weight: 741.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)O
Standard InChI: InChI=1S/C31H51N9O10S/c1-7-16(4)25(31(49)50)40-29(47)20(10-18-12-33-14-35-18)37-28(46)21(11-23(42)43)38-30(48)24(15(2)3)39-22(41)13-34-26(44)17(5)36-27(45)19(32)8-9-51-6/h12,14-17,19-21,24-25H,7-11,13,32H2,1-6H3,(H,33,35)(H,34,44)(H,36,45)(H,37,46)(H,38,48)(H,39,41)(H,40,47)(H,42,43)(H,49,50)/t16-,17-,19-,20-,21-,24-,25-/m0/s1
Standard InChI Key: XPJPUAFIEOAYLC-MAUFIOGZSA-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: 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: 741.87 | Molecular Weight (Monoisotopic): 741.3480 | AlogP: -2.15 | #Rotatable Bonds: 23 |
| Polar Surface Area: 303.90 | Molecular Species: ACID | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.56 | CX Basic pKa: 8.11 | CX LogP: -6.84 | CX LogD: -8.20 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.06 | Np Likeness Score: -0.16 |
| 1. Li N, Wang LJ, Jiang B, Li XQ, Guo CL, Guo SJ, Shi DY.. (2018) Recent progress of the development of dipeptidyl peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus., 151 [PMID:29609120] [10.1016/j.ejmech.2018.03.041] |
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