ID: ALA366912
Chembl Id: CHEMBL366912
PubChem CID: 44384692
Max Phase: Preclinical
Molecular Formula: C35H57N9O8
Molecular Weight: 731.90
Molecule Type: Protein
Associated Items:
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](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C35H57N9O8/c1-6-20(4)28(32(49)42-26(34(51)52)17-19(2)3)43-30(47)25(18-22-11-13-23(45)14-12-22)41-31(48)27-10-8-16-44(27)33(50)24(40-29(46)21(5)36)9-7-15-39-35(37)38/h11-14,19-21,24-28,45H,6-10,15-18,36H2,1-5H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,51,52)(H4,37,38,39)/t20-,21+,24+,25+,26+,27+,28+/m1/s1
Standard InChI Key: GLOGZGJBCQXGGG-QJKSWXJZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 731.90 | Molecular Weight (Monoisotopic): 731.4330 | AlogP: -0.56 | #Rotatable Bonds: 20 |
| Polar Surface Area: 284.66 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.11 | CX Basic pKa: 10.85 | CX LogP: -1.83 | CX LogD: -2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: 0.23 |
| 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(1):
