| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1875601
Max Phase: Preclinical
Molecular Formula: C30H42N4O7S
Molecular Weight: 602.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
Standard InChI: InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m1/s1
Standard InChI Key: ZVGZXOHQIINXMB-BUEREQSYSA-N
Associated Targets(non-human)
INS1 2867 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: 602.75 | Molecular Weight (Monoisotopic): 602.2774 | AlogP: 3.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.81 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.40 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):