| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641620
Max Phase: Preclinical
Molecular Formula: C30H48N6O7
Molecular Weight: 604.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1N
Standard InChI: InChI=1S/C30H48N6O7/c1-17(2)13-20(34-26(39)24(18-11-9-8-10-12-18)35-28(42)43-29(3,4)5)25(38)36-30(6,7)14-22(37)33-21-16-32-15-19(23(21)31)27(40)41/h15-18,20,24H,8-14H2,1-7H3,(H2,31,32)(H,33,37)(H,34,39)(H,35,42)(H,36,38)(H,40,41)/t20-,24-/m0/s1
Standard InChI Key: IDKJDKJIZDRNFM-RDPSFJRHSA-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: 604.75 | Molecular Weight (Monoisotopic): 604.3584 | AlogP: 3.59 | #Rotatable Bonds: 12 |
| Polar Surface Area: 201.84 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.33 | CX LogP: 1.70 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -0.49 |
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):