| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143437
Max Phase: Preclinical
Molecular Formula: C33H63N5O7
Molecular Weight: 641.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27-,28-,33+/m0/s1
Standard InChI Key: BZWMWBUXAIKSBR-OGWQUXDTSA-N
Associated Targets(Human)
Pepsin A 59 Activities
Molecule Features
| 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 |
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: 641.90 | Molecular Weight (Monoisotopic): 641.4727 | AlogP: 3.26 | #Rotatable Bonds: 20 |
| Polar Surface Area: 174.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: -0.11 |
References
| 1. Bursavich MG, Rich DH.. (2002) Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles., 45 (3): [PMID:11806706] [10.1021/jm010425b] |
Source
Source(1):