ID: ALA4864656
PubChem CID: 164620503
Max Phase: Preclinical
Molecular Formula: C43H40F6N2O10
Molecular Weight: 632.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C39H40N2O6.2C2HF3O2/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2;2*3-2(4,5)1(6)7/h8-17,20-24H,18-19H2,1-7H3;2*(H,6,7)/q+2;;/p-2
Standard InChI Key: DOETVAURWIJJCW-UHFFFAOYSA-L
Molfile:
RDKit 2D
61 64 0 0 0 0 0 0 0 0999 V2000
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13.1561 -5.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7303 -5.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
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5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
1 11 1 0
11 12 1 0
2 13 1 0
13 14 1 0
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15 16 1 0
16 17 2 0
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38 40 1 0
40 41 1 0
37 42 1 0
31 43 1 0
8 44 1 0
19 45 1 0
45 46 1 0
42 47 1 0
49 48 1 0
50 49 1 0
51 49 1 0
49 52 1 0
52 53 1 0
52 54 2 0
56 55 1 0
57 56 1 0
58 56 1 0
56 59 1 0
59 60 1 0
59 61 2 0
M CHG 4 8 1 31 1 53 -1 60 -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: 632.76 | Molecular Weight (Monoisotopic): 632.2875 | AlogP: 6.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 63.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -2.66 | CX LogD: -2.66 |
| Aromatic Rings: 6 | Heavy Atoms: 47 | QED Weighted: 0.15 | Np Likeness Score: 0.31 |
| 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):