ID: ALA413433
Chembl Id: CHEMBL413433
PubChem CID: 44385863
Max Phase: Preclinical
Molecular Formula: C69H107N19O18
Molecular Weight: 1490.73
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](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C69H107N19O18/c1-6-38(4)56(64(102)85-51(67(105)106)33-37(2)3)86-61(99)49(35-41-20-24-43(91)25-21-41)84-63(101)53-17-12-32-88(53)66(104)47(15-10-30-77-69(74)75)81-57(95)44(14-9-29-76-68(72)73)80-62(100)52-16-11-31-87(52)65(103)46(13-7-8-28-70)82-60(98)50(36-54(71)92)83-58(96)45(26-27-55(93)94)79-59(97)48(78-39(5)89)34-40-18-22-42(90)23-19-40/h18-25,37-38,44-53,56,90-91H,6-17,26-36,70H2,1-5H3,(H2,71,92)(H,78,89)(H,79,97)(H,80,100)(H,81,95)(H,82,98)(H,83,96)(H,84,101)(H,85,102)(H,86,99)(H,93,94)(H,105,106)(H4,72,73,76)(H4,74,75,77)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+/m1/s1
Standard InChI Key: RRTZPPRZGZMOKX-RUKDGMRJSA-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: 1490.73 | Molecular Weight (Monoisotopic): 1489.8041 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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):
