ID: ALA340743
Chembl Id: CHEMBL340743
PubChem CID: 10259606
Max Phase: Preclinical
Molecular Formula: C38H56N8O9
Molecular Weight: 768.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
Standard InChI: InChI=1S/C38H56N8O9/c1-22(2)15-26(19-41-28(34(40)51)16-24-11-7-5-8-12-24)43-31(48)20-42-38(55)33(23(3)4)46-36(53)29(17-25-13-9-6-10-14-25)44-37(54)30(21-47)45-35(52)27(39)18-32(49)50/h5-14,22-23,26-30,33,41,47H,15-21,39H2,1-4H3,(H2,40,51)(H,42,55)(H,43,48)(H,44,54)(H,45,52)(H,46,53)(H,49,50)/t26-,27-,28-,29-,30-,33-/m0/s1
Standard InChI Key: ZJTJPPYYVAPJID-HLYNNXGTSA-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: Small molecule | 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: 768.91 | Molecular Weight (Monoisotopic): 768.4170 | AlogP: -1.53 | #Rotatable Bonds: 24 |
| Polar Surface Area: 284.17 | Molecular Species: ACID | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.47 | CX LogP: -3.47 | CX LogD: -3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.06 | Np Likeness Score: -0.03 |
| 1. Harbeson SL, Shatzer SA, Le TB, Buck SH.. (1992) A new class of high affinity ligands for the neurokinin A NK2 receptor: psi (CH2NR) reduced peptide bond analogues of neurokinin A4-10., 35 (21): [PMID:1331450] [10.1021/jm00099a024] |
Source(1):
