| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648866
Max Phase: Preclinical
Molecular Formula: C25H40N6O5
Molecular Weight: 504.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)NC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1N
Standard InChI: InChI=1S/C25H40N6O5/c1-5-14(2)21(30-22(33)19(26)15-9-7-6-8-10-15)23(34)31-25(3,4)11-18(32)29-17-13-28-12-16(20(17)27)24(35)36/h12-15,19,21H,5-11,26H2,1-4H3,(H2,27,28)(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t14-,19-,21-/m0/s1
Standard InChI Key: BTSGMOZHPIFGKI-JBYOLUDKSA-N
Associated Targets(Human)
T1R2/T1R3 282 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 504.63 | Molecular Weight (Monoisotopic): 504.3060 | AlogP: 2.02 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.53 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.33 | CX LogP: -0.26 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.36 |
References
| 1. Yamada K, Matsumoto R, Suzuki Y, Mori S, Kitajima S.. (2020) Design, synthesis and evaluation of unnatural peptides as T1R2/T1R3 PAMs., 30 (8): [PMID:32063432] [10.1016/j.bmcl.2020.127000] |
Source
Source(1):