| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070264
Max Phase: Preclinical
Molecular Formula: C27H33N3O3
Molecular Weight: 447.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3ccc(C(C)C)cc3)c(O)c2)nn1
Standard InChI: InChI=1S/C27H33N3O3/c1-4-5-6-7-16-30-18-23(28-29-30)19-33-24-13-14-25(27(32)17-24)26(31)15-10-21-8-11-22(12-9-21)20(2)3/h8-15,17-18,20,32H,4-7,16,19H2,1-3H3/b15-10+
Standard InChI Key: UYWNFVBGQOAKTI-XNTDXEJSSA-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: 447.58 | Molecular Weight (Monoisotopic): 447.2522 | AlogP: 6.16 | #Rotatable Bonds: 12 |
| 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: 7.39 | CX LogD: 6.91 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -0.66 |
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):