Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4576639
Max Phase: Preclinical
Molecular Formula: C27H29NO10
Molecular Weight: 527.53
Molecule Type: Unknown
Associated Items:
ID: ALA4576639
Max Phase: Preclinical
Molecular Formula: C27H29NO10
Molecular Weight: 527.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1
Standard InChI: InChI=1S/C27H29NO10/c1-14(29)34-13-26(4,37-16(3)31)18-9-19-24(32)23-21(38-27(19,5)22(10-18)35-15(2)30)11-20(36-25(23)33)17-7-6-8-28-12-17/h6-8,11-12,18-19,22H,9-10,13H2,1-5H3/t18-,19-,22-,26?,27-/m0/s1
Standard InChI Key: KCJBHQGKTRQNLF-PQTUVYCNSA-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: Unknown | 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: 527.53 | Molecular Weight (Monoisotopic): 527.1791 | AlogP: 2.88 | #Rotatable Bonds: 6 |
Polar Surface Area: 148.30 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 4.21 | CX LogP: 0.97 | CX LogD: 0.97 |
Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: 1.22 |
1. (2016) Class of tricyclic analogue, preparation method and use thereof, |
Source(1):