| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143435
Max Phase: Preclinical
Molecular Formula: C32H61N5O7
Molecular Weight: 627.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](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/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27-,28-/m0/s1
Standard InChI Key: MFCSFBLGHJKUFP-OQWKOXFXSA-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: 627.87 | Molecular Weight (Monoisotopic): 627.4571 | AlogP: 2.87 | #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: 12.41 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.12 | Np Likeness Score: 0.08 |
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):