| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070266
Max Phase: Preclinical
Molecular Formula: C28H29N3O3
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3cccc4ccccc34)c(O)c2)nn1
Standard InChI: InChI=1S/C28H29N3O3/c1-2-3-4-7-17-31-19-23(29-30-31)20-34-24-14-15-26(28(33)18-24)27(32)16-13-22-11-8-10-21-9-5-6-12-25(21)22/h5-6,8-16,18-19,33H,2-4,7,17,20H2,1H3/b16-13+
Standard InChI Key: YSXGRWABCAJRLZ-DTQAZKPQSA-N
Associated Targets(non-human)
Mycolicibacterium aurum 354 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 455.56 | Molecular Weight (Monoisotopic): 455.2209 | AlogP: 6.19 | #Rotatable Bonds: 11 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 7.13 | CX LogD: 6.66 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.77 |
References
| 1. Anand N, Singh P, Sharma A, Tiwari S, Singh V, Singh DK, Srivastava KK, Singh BN, Tripathi RP.. (2012) Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG., 20 (17): [PMID:22854194] [10.1016/j.bmc.2012.07.009] |
Source
Source(1):