| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5291250
Max Phase: Preclinical
Molecular Formula: C28H24O4
Molecular Weight: 424.50
Associated Items:
Representations
Canonical SMILES: Oc1cc2ccc1Oc1ccc(cc1)CCc1ccc(c(O)c1)Oc1ccc(cc1)CC2
Standard InChI: InChI=1S/C28H24O4/c29-25-17-21-3-1-19-5-11-23(12-6-19)31-28-16-10-22(18-26(28)30)4-2-20-7-13-24(14-8-20)32-27(25)15-9-21/h5-18,29-30H,1-4H2
Standard InChI Key: XBYUENLTLHTMGB-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 1329 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 424.50 | Molecular Weight (Monoisotopic): 424.1675 | AlogP: 6.57 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.22 | CX Basic pKa: | CX LogP: 7.47 | CX LogD: 7.40 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: 1.16 |
References
| 1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
Source
Source(1):