| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800038
Max Phase: Preclinical
Molecular Formula: C67H60F16N10O10
Molecular Weight: 1469.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OCCOCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCOCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCOCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCOCCO)c(F)c5F)c5ccc2[nH]5)C2Cc5c(CO)c(CO)nn5CC42)C=C3)c(F)c1F
Standard InChI: InChI=1S/C67H60F16N10O10/c68-46-42(47(69)55(77)64(54(46)76)84-7-15-100-19-11-94)38-30-1-2-31(88-30)39(43-48(70)56(78)65(57(79)49(43)71)85-8-16-101-20-12-95)33-4-6-35(90-33)41(45-52(74)60(82)67(61(83)53(45)75)87-10-18-103-22-14-97)63-28-24-93-37(29(25-98)36(26-99)92-93)23-27(28)62(91-63)40(34-5-3-32(38)89-34)44-50(72)58(80)66(59(81)51(44)73)86-9-17-102-21-13-96/h1-6,27-28,84-87,89-90,94-99H,7-26H2/b38-30+,38-32+,39-31+,39-33+,40-34-,41-35-,62-40+,63-41+
Standard InChI Key: MTJMWEZDDBIQQA-FKGZIEBWSA-N
Associated Targets(Human)
A-375 9258 Activities
OE19 171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 1469.25 | Molecular Weight (Monoisotopic): 1468.4238 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Pereira, Nelson A. M., Laranjo, Mafalda, Nascimento, Bruno F. O., Simoes, Joao C. S., Pina, Joao, Costa, Bruna D. P., Brites, Goncalo, Braz, Joao, Seixas de Melo, J. Sergio, Pineiro, Marta, Botelho, Maria Filomena, Pinho e Melo, Teresa M. V. D.. (2021) Novel fluorinated ring-fused chlorins as promising PDT agents against melanoma and esophagus cancer, 12 (4.0): [PMID:34046633] [10.1039/d0md00433b] |
Source
Source(1):