| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740890
Max Phase: Preclinical
Molecular Formula: C60H61N5O
Molecular Weight: 868.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=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/C60H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-56(66)61-47-33-31-46(32-34-47)60-54-41-39-52(64-54)58(44-26-19-15-20-27-44)50-37-35-48(62-50)57(43-24-17-14-18-25-43)49-36-38-51(63-49)59(45-28-21-16-22-29-45)53-40-42-55(60)65-53/h14-22,24-29,31-42,62,65H,2-13,23,30H2,1H3,(H,61,66)/b57-48-,57-49-,58-50-,58-52-,59-51-,59-53-,60-54-,60-55-
Standard InChI Key: ZSKKSNPJEQEEFK-IISDOSNMSA-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: 16.74 | #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: 13.76 | CX Basic pKa: 4.78 | CX LogP: 16.94 | CX LogD: 16.94 |
| Aromatic Rings: 7 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: -0.18 |
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):