Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA128521
Max Phase: Preclinical
Molecular Formula: C36H60N8O9
Molecular Weight: 748.92
Molecule Type: Small molecule
Associated Items:
ID: ALA128521
Max Phase: Preclinical
Molecular Formula: C36H60N8O9
Molecular Weight: 748.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H](CN(C)[C@@H](CC(C)C)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/C36H60N8O9/c1-20(2)13-24(18-44(7)28(32(38)49)14-21(3)4)40-29(46)17-39-36(53)31(22(5)6)43-34(51)26(15-23-11-9-8-10-12-23)41-35(52)27(19-45)42-33(50)25(37)16-30(47)48/h8-12,20-22,24-28,31,45H,13-19,37H2,1-7H3,(H2,38,49)(H,39,53)(H,40,46)(H,41,52)(H,42,50)(H,43,51)(H,47,48)/t24-,25-,26-,27-,28-,31-/m0/s1
Standard InChI Key: SBNNIKQEVVMLRB-POOCDACNSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 748.92 | Molecular Weight (Monoisotopic): 748.4483 | AlogP: -1.39 | #Rotatable Bonds: 24 |
Polar Surface Area: 275.38 | Molecular Species: ACID | HBA: 10 | HBD: 9 |
#RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.67 | CX Basic pKa: 8.23 | CX LogP: -3.43 | CX LogD: -3.60 |
Aromatic Rings: 1 | Heavy Atoms: 53 | QED Weighted: 0.06 | Np Likeness Score: -0.11 |
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):