| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217480
Max Phase: Preclinical
Molecular Formula: C91H111N31O16
Molecular Weight: 1895.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCNC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12nccn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
Standard InChI: InChI=1S/C91H111N31O16/c1-110(28-15-21-92)29-16-23-93-75(123)18-24-96-81(128)65-35-58(47-113(65)4)104-88(135)72-40-62(51-120(72)11)108-89(136)73-39-61(50-121(73)12)107-86(133)70-33-55(44-118(70)9)101-77(125)19-25-97-82(129)66-36-57(46-114(66)5)102-84(131)68-31-53(42-116(68)7)99-76(124)17-14-22-95-80(127)64-34-56(45-112(64)3)103-87(134)71-38-60(49-119(71)10)106-85(132)69-32-54(43-117(69)8)100-78(126)20-26-98-83(130)67-37-59(48-115(67)6)105-90(137)74-41-63(52-122(74)13)109-91(138)79-94-27-30-111(79)2/h27,30-52H,14-26,28-29,92H2,1-13H3,(H,93,123)(H,95,127)(H,96,128)(H,97,129)(H,98,130)(H,99,124)(H,100,126)(H,101,125)(H,102,131)(H,103,134)(H,104,135)(H,105,137)(H,106,132)(H,107,133)(H,108,136)(H,109,138)
Standard InChI Key: ZIHYDRAZPSFAJD-UHFFFAOYSA-N
Associated Targets(non-human)
Human papillomavirus 81 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: 1895.09 | Molecular Weight (Monoisotopic): 1893.8825 | 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. Castaneda CH, Scuderi MJ, Edwards TG, Harris GD, Dupureur CM, Koeller KJ, Fisher C, Bashkin JK.. (2016) Improved Antiviral Activity of a Polyamide Against High-Risk Human Papillomavirus Via N-Terminal Guanidinium Substitution., 7 (11): [PMID:27840672] [10.1039/C6MD00371K] |
Source
Source(1):