| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778842
Max Phase: Preclinical
Molecular Formula: C46H33N5O
Molecular Weight: 671.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
Standard InChI: InChI=1S/C46H33N5O/c1-29(52)47-41-28-40-44(32-18-10-4-11-19-32)38-25-24-36(49-38)42(30-14-6-2-7-15-30)34-22-23-35(48-34)43(31-16-8-3-9-17-31)37-26-27-39(50-37)45(46(41)51-40)33-20-12-5-13-21-33/h2-28,49-50H,1H3,(H,47,52)/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,46-45-
Standard InChI Key: GDZJFZDQUKATKF-QBUCUUKESA-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: 10.79 | #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: 13.21 | CX Basic pKa: 4.54 | CX LogP: 10.46 | CX LogD: 10.46 |
| Aromatic Rings: 7 | Heavy Atoms: 52 | QED Weighted: 0.17 | Np Likeness Score: -0.03 |
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):