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ID: ALA3561748
Chembl Id: CHEMBL3561748
PubChem CID: 136141363
Max Phase: Preclinical
Molecular Formula: C29H26F3N3O4
Molecular Weight: 537.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc3c(c2)OCO3)=NC1c1ccccc1
Standard InChI: InChI=1S/C29H26F3N3O4/c1-18-25(27(36)37-2)26(20-8-4-3-5-9-20)34-28(33-15-19-12-13-23-24(14-19)39-17-38-23)35(18)16-21-10-6-7-11-22(21)29(30,31)32/h3-14,26H,15-17H2,1-2H3,(H,33,34)
Standard InChI Key: DOLQEXKLZJXWAP-UHFFFAOYSA-N
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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Molecular Weight: 537.54 | Molecular Weight (Monoisotopic): 537.1875 | AlogP: 5.58 | #Rotatable Bonds: 6 |
Polar Surface Area: 72.39 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: ┄ | CX Basic pKa: 10.02 | CX LogP: 5.55 | CX LogD: 3.35 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -0.81 |
1. PubChem BioAssay data set, |
Source(1):