| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463696
Max Phase: Preclinical
Molecular Formula: C35H35N7O5
Molecular Weight: 633.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)C(Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2ccc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1
Standard InChI: InChI=1S/C35H35N7O5/c1-35(2)46-20-25-17-21(10-13-29(25)47-35)18-26(30(43)36-3)37-32-38-33(40-34(45)39-32)42-16-14-23-11-12-24(19-28(23)42)31(44)41-15-6-8-22-7-4-5-9-27(22)41/h4-5,7,9-14,16-17,19,26H,6,8,15,18,20H2,1-3H3,(H,36,43)(H2,37,38,39,40,45)
Standard InChI Key: RULGKKPHDCFAJF-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 633.71 | Molecular Weight (Monoisotopic): 633.2700 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 143.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 1.60 | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.24 | Np Likeness Score: -0.67 |
References
| 1. Franzini RM, Randolph C.. (2016) Chemical Space of DNA-Encoded Libraries., 59 (14): [PMID:26914744] [10.1021/acs.jmedchem.5b01874] |
Source
Source(1):