| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1790701
Max Phase: Preclinical
Molecular Formula: C32H48N4O7
Molecular Weight: 600.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C32H48N4O7/c1-5-21(4)28(31(40)34-25(32(41)42)18-20(2)3)35-29(38)24-19-22-12-14-23(15-13-22)43-17-8-6-7-11-27(37)36-16-9-10-26(36)30(39)33-24/h12-15,20-21,24-26,28H,5-11,16-19H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,41,42)/t21-,24+,25+,26+,28-/m1/s1
Standard InChI Key: WLEBKPCOWKLDCS-AWTHHPGASA-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: 600.76 | Molecular Weight (Monoisotopic): 600.3523 | AlogP: 2.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 154.14 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.34 | Np Likeness Score: 0.51 |
References
| 1. Lundquist JT, Dix TA.. (1999) Preparation and receptor binding affinities of cyclic C-terminal neurotensin (8-13) and (9-13) analogues., 9 (17): [PMID:10498212] [10.1016/s0960-894x(99)00420-5] |
Source
Source(1):