| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285280
Max Phase: Preclinical
Molecular Formula: C21H26N2O3
Molecular Weight: 354.45
Associated Items:
Representations
Canonical SMILES: CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC
Standard InChI: InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1
Standard InChI Key: FFVRRQMGGGTQRH-YWKPPDPDSA-N
Associated Targets(non-human)
Mycobacterium sp. 32 Activities
Molecule Features
| Natural Product: Yes | 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: 354.45 | Molecular Weight (Monoisotopic): 354.1943 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 7.65 | CX LogP: 2.66 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: 1.33 |
References
| 1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK.. (2017) Drug development against tuberculosis: Impact of alkaloids., 137 [PMID:28628823] [10.1016/j.ejmech.2017.06.005] |
Source
Source(1):