| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798897
Max Phase: Preclinical
Molecular Formula: C60H61N5O
Molecular Weight: 868.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
Standard InChI: InChI=1S/C60H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-55(66)64-54-42-53-58(45-31-22-16-23-32-45)51-39-38-49(62-51)56(43-27-18-14-19-28-43)47-36-37-48(61-47)57(44-29-20-15-21-30-44)50-40-41-52(63-50)59(60(54)65-53)46-33-24-17-25-34-46/h14-25,27-34,36-42,62-63H,2-13,26,35H2,1H3,(H,64,66)/b56-47-,56-49-,57-48-,57-50-,58-51-,58-53-,59-52-,60-59-
Standard InChI Key: LUUOWCRCWDDUQR-RIBFXXNMSA-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: 868.18 | Molecular Weight (Monoisotopic): 867.4876 | AlogP: 16.25 | #Rotatable Bonds: 19 |
| 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: 13.11 | CX Basic pKa: 4.54 | CX LogP: 16.94 | CX LogD: 16.94 |
| Aromatic Rings: 7 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: 0.00 |
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):