ID: ALA3703202
Chembl Id: CHEMBL3703202
PubChem CID: 71547630
Max Phase: Preclinical
Molecular Formula: C33H37FN2O7
Molecular Weight: 592.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(=O)Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1
Standard InChI: InChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39)
Standard InChI Key: HCNPUNDFLQNIOB-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: 592.66 | Molecular Weight (Monoisotopic): 592.2585 | AlogP: 6.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 125.40 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.46 | CX Basic pKa: ┄ | CX LogP: 6.22 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.19 | Np Likeness Score: -0.91 |
| 1. (2015) Phenyl derivative, |
Source(1):
