| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA367873
Max Phase: Preclinical
Molecular Formula: C32H54N12O6
Molecular Weight: 702.86
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Standard InChI: InChI=1S/C32H54N12O6/c1-3-18(2)25(26(34)46)43-28(48)23(17-19-10-12-20(45)13-11-19)42-29(49)24-9-6-16-44(24)30(50)22(8-5-15-40-32(37)38)41-27(47)21(33)7-4-14-39-31(35)36/h10-13,18,21-25,45H,3-9,14-17,33H2,1-2H3,(H2,34,46)(H,41,47)(H,42,49)(H,43,48)(H4,35,36,39)(H4,37,38,40)/t18-,21+,22+,23+,24+,25+/m1/s1
Standard InChI Key: OASDKNFAGRRSIT-LZFDFFMTSA-N
Associated Targets(non-human)
Ntsr1 Neurotensin receptor 1 (48 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 702.86 | Molecular Weight (Monoisotopic): 702.4289 | AlogP: -2.65 | #Rotatable Bonds: 20 |
| Polar Surface Area: 325.75 | Molecular Species: BASE | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 11.21 | CX LogP: -3.16 | CX LogD: -7.51 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: 0.23 |
References
| 1. Henry JA, Horwell DC, Meecham KG, Rees DC. (1993) A structure-affinity study of the amino acid side-chains in neurotensin : N and C terminal deletions and Ala-scan, 3 (5): [10.1016/S0960-894X(00)80698-8] |
Source
Source(1):