| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3618491
Max Phase: Preclinical
Molecular Formula: C37H63NO28
Molecular Weight: 969.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
Standard InChI: InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3
Standard InChI Key: MBNITLCAVXHYER-UHFFFAOYSA-N
Associated Targets(Human)
Pancreatic alpha-amylase 74 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: 969.89 | Molecular Weight (Monoisotopic): 969.3537 | AlogP: -12.92 | #Rotatable Bonds: 15 |
| Polar Surface Area: 479.47 | Molecular Species: NEUTRAL | HBA: 29 | HBD: 20 |
| #RO5 Violations: 3 | HBA (Lipinski): 29 | HBD (Lipinski): 20 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 7.33 | CX LogP: -11.16 | CX LogD: -11.42 |
| Aromatic Rings: 0 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: 1.48 |
References
| 1. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J.. (2015) From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors., 23 (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007] |
Source
Source(1):