| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1946750
Max Phase: Preclinical
Molecular Formula: C22H30N6O7
Molecular Weight: 490.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc3c(=O)n(CC(=O)NCCCN)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Standard InChI: InChI=1S/C22H30N6O7/c1-11-6-13-14(7-12(11)2)27(8-15(30)19(33)16(31)10-29)20-18(25-13)21(34)28(22(35)26-20)9-17(32)24-5-3-4-23/h6-7,15-16,19,29-31,33H,3-5,8-10,23H2,1-2H3,(H,24,32)/t15-,16+,19-/m0/s1
Standard InChI Key: KMMWBRHPYUHWIV-FCEWJHQRSA-N
Associated Targets(non-human)
Riboflavin-binding protein (12 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: 490.52 | Molecular Weight (Monoisotopic): 490.2176 | AlogP: -2.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 205.82 | Molecular Species: BASE | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 9.77 | CX LogP: -2.54 | CX LogD: -4.82 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: -0.38 |
References
| 1. Plantinga A, Witte A, Li MH, Harmon A, Choi SK, Banaszak Holl MM, Orr BG, Baker JR, Sinniah K.. (2011) Bioanalytical Screening of Riboflavin Antagonists for Targeted Drug Delivery - A Thermodynamic and Kinetic Study., 2 (5): [PMID:21686082] [10.1021/ml100296z] |
Source
Source(1):