| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA283803
Max Phase: Preclinical
Molecular Formula: C45H67F3N6O9
Molecular Weight: 779.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2ccc(OCCCCCCN)cc2c1CCCCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C43H66N6O7.C2HF3O2/c1-5-29(4)38(41(52)48-37(43(54)55)25-28(2)3)49-40(51)36(26-30-16-18-31(50)19-17-30)47-42(53)39-33(15-11-7-6-8-12-22-44)34-27-32(20-21-35(34)46-39)56-24-14-10-9-13-23-45;3-2(4,5)1(6)7/h16-21,27-29,36-38,46,50H,5-15,22-26,44-45H2,1-4H3,(H,47,53)(H,48,52)(H,49,51)(H,54,55);(H,6,7)/t29-,36-,37-,38-;/m0./s1
Standard InChI Key: BWTBPKHBLIHECU-XHGJGDLESA-N
Associated Targets(Human)
NTSR2 Tchem Neurotensin receptor (16 Activities)
Molecule Features
| 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 |
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: 779.04 | Molecular Weight (Monoisotopic): 778.4993 | AlogP: 5.71 | #Rotatable Bonds: 27 |
| Polar Surface Area: 221.89 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 4.11 | CX Basic pKa: 10.54 | CX LogP: 2.94 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 56 | QED Weighted: 0.04 | Np Likeness Score: 0.06 |
References
| 1. Dood DS, Kozikowski AP, Cusack B, Richelson E. (1994) Synthesis of partially non-peptidic neurotensin mimetics, 4 (10): [10.1016/S0960-894X(01)80338-3] |
Source
Source(1):