ID: ALA3703198
Chembl Id: CHEMBL3703198
PubChem CID: 89484778
Max Phase: Preclinical
Molecular Formula: C34H39FN2O6
Molecular Weight: 590.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C4(C(=O)O)CC4)cc3)c2)CC1
Standard InChI: InChI=1S/C34H39FN2O6/c1-3-23(4-2)22-33(41)15-17-37(18-16-33)32(40)36-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)34(13-14-34)31(38)39/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,40)(H,38,39)
Standard InChI Key: UZPSRIVFHKJDOL-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: 590.69 | Molecular Weight (Monoisotopic): 590.2792 | AlogP: 7.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.33 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.46 | CX Basic pKa: ┄ | CX LogP: 6.48 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -0.67 |
| 1. (2015) Phenyl derivative, |
Source(1):
