| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275748
Max Phase: Preclinical
Molecular Formula: C31H37N5O4
Molecular Weight: 543.67
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2cccc(OCCCN3CCCC3)c2)nc2c1c(=O)oc1cc(OCCCN3CCCC3)ccc12
Standard InChI: InChI=1S/C31H37N5O4/c32-29-27-28(25-11-10-24(21-26(25)40-31(27)37)39-19-7-17-36-14-3-4-15-36)33-30(34-29)22-8-5-9-23(20-22)38-18-6-16-35-12-1-2-13-35/h5,8-11,20-21H,1-4,6-7,12-19H2,(H2,32,33,34)
Standard InChI Key: PZZLXYMMLWEFMZ-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus cereus 7522 Activities
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: 543.67 | Molecular Weight (Monoisotopic): 543.2846 | AlogP: 4.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 106.95 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 4.42 | CX LogD: 0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -0.78 |
References
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):