ID: ALA4871485
PubChem CID: 164620707
Max Phase: Preclinical
Molecular Formula: C42H38F6N2O10
Molecular Weight: 618.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4O)cc3)c2cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C38H37N2O6.2C2HF3O2/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2;2*3-2(4,5)1(6)7/h7-16,19-23H,17-18H2,1-6H3;2*(H,6,7)/q+1;;/p-1
Standard InChI Key: CFJQXDRIVJVWTM-UHFFFAOYSA-M
Molfile:
RDKit 2D
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2 1 1 0
3 2 1 0
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12 11 2 0
11 8 1 0
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38 50 1 0
15 51 1 0
26 52 1 0
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55 54 1 0
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58 60 2 0
M CHG 4 6 -1 15 1 38 1 59 -1
M END| 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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 618.73 | Molecular Weight (Monoisotopic): 618.2719 | AlogP: 6.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.30 | CX Basic pKa: ┄ | CX LogP: -2.80 | CX LogD: -2.85 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.18 | Np Likeness Score: 0.49 |
| 1. Liu M, Han J, Feng Y, Guymer G, Forster PI, Quinn RJ.. (2021) Antimicrobial Benzyltetrahydroisoquinoline-Derived Alkaloids from the Leaves of Doryphora aromatica., 84 (3.0): [PMID:33667101] [10.1021/acs.jnatprod.0c01093] |
Source(1):