ID: ALA3703199
Chembl Id: CHEMBL3703199
PubChem CID: 89484793
Max Phase: Preclinical
Molecular Formula: C33H40FN3O5
Molecular Weight: 577.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1
Standard InChI: InChI=1S/C33H40FN3O5/c1-4-23(5-2)22-33(40)15-17-37(18-16-33)32(39)36-26-19-29(21-30(20-26)42-28-13-9-25(34)10-14-28)41-27-11-7-24(8-12-27)31(38)35-6-3/h7-14,19-21,23,40H,4-6,15-18,22H2,1-3H3,(H,35,38)(H,36,39)
Standard InChI Key: OHOPIJDKZBJLAT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 577.70 | Molecular Weight (Monoisotopic): 577.2952 | AlogP: 7.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.63 | CX Basic pKa: ┄ | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -0.96 |
| 1. (2015) Phenyl derivative, |
Source(1):
