| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792955
Max Phase: Preclinical
Molecular Formula: C46H33N5O
Molecular Weight: 671.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
Standard InChI: InChI=1S/C46H33N5O/c1-29(52)47-34-19-17-33(18-20-34)46-41-27-25-39(50-41)44(31-13-7-3-8-14-31)37-23-21-35(48-37)43(30-11-5-2-6-12-30)36-22-24-38(49-36)45(32-15-9-4-10-16-32)40-26-28-42(46)51-40/h2-28,48,51H,1H3,(H,47,52)/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
Standard InChI Key: FREJVQOCIVTKID-CRLDETFASA-N
Associated Targets(non-human)
Serum albumin 1163 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 671.80 | Molecular Weight (Monoisotopic): 671.2685 | AlogP: 11.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 4.78 | CX LogP: 10.46 | CX LogD: 10.46 |
| Aromatic Rings: 7 | Heavy Atoms: 52 | QED Weighted: 0.17 | Np Likeness Score: -0.22 |
References
| 1. Tojo T,Nishida K,Kondo T,Yuasa M. (2020) Correlations between functional porphyrin positions and accumulation in cancer cells., 30 (19): [PMID:32721451] [10.1016/j.bmcl.2020.127437] |
Source
Source(1):