| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442684
Max Phase: Preclinical
Molecular Formula: C51H78O8
Molecular Weight: 819.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39-,45+,47+,48-,49+,51-/m0/s1
Standard InChI Key: PDOUICUKTQRPHO-PSYTWNRLSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Fusobacterium nucleatum 386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Capnocytophaga gingivalis 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eikenella corrodens 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aggregatibacter actinomycetemcomitans 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 819.18 | Molecular Weight (Monoisotopic): 818.5697 | AlogP: 11.53 | #Rotatable Bonds: 27 |
| Polar Surface Area: 122.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 12.45 | CX LogD: 12.45 |
| Aromatic Rings: 0 | Heavy Atoms: 59 | QED Weighted: 0.02 | Np Likeness Score: 1.68 |
References
| 1. Sobotta L, Skupin-Mrugalska P, Piskorz J, Mielcarek J.. (2019) Porphyrinoid photosensitizers mediated photodynamic inactivation against bacteria., 175 [PMID:31096157] [10.1016/j.ejmech.2019.04.057] |
Source
Source(1):