| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3775106
Max Phase: Preclinical
Molecular Formula: C119H149N55O33
Molecular Weight: 2877.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(C)CCc2c(Cn3cc(CCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cnc5c(N)ncnc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)C(=O)Cn4cnc5c(N)ncnc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)nn3)c(OC(C)=O)c(C)c(C)c2O1
Standard InChI: InChI=1S/C119H149N55O33/c1-8-205-111(199)119(7)15-11-71-72(99(206-69(6)175)67(4)68(5)100(71)207-119)40-174-39-70(154-155-174)9-10-77(177)128-16-29-160(89(189)53-168-37-65(2)107(195)152-117(168)203)45-81(181)133-21-33-161(90(190)54-169-38-66(3)108(196)153-118(169)204)46-82(182)130-18-30-158(87(187)51-166-26-13-74(121)146-115(166)201)43-79(179)135-23-35-163(93(193)56-171-62-142-96-102(125)138-60-140-104(96)171)48-84(184)136-24-36-164(94(194)58-173-64-144-98-106(173)149-113(127)151-110(98)198)49-85(185)132-20-32-159(88(188)52-167-27-14-75(122)147-116(167)202)44-80(180)134-22-34-162(92(192)55-170-61-141-95-101(124)137-59-139-103(95)170)47-83(183)131-19-31-157(86(186)50-165-25-12-73(120)145-114(165)200)42-78(178)129-17-28-156(41-76(123)176)91(191)57-172-63-143-97-105(172)148-112(126)150-109(97)197/h12-14,25-27,37-39,59-64H,8-11,15-24,28-36,40-58H2,1-7H3,(H2,123,176)(H,128,177)(H,129,178)(H,130,182)(H,131,183)(H,132,185)(H,133,181)(H,134,180)(H,135,179)(H,136,184)(H2,120,145,200)(H2,121,146,201)(H2,122,147,202)(H2,124,137,139)(H2,125,138,140)(H,152,195,203)(H,153,196,204)(H3,126,148,150,197)(H3,127,149,151,198)
Standard InChI Key: FCKHEHMSXLNBET-UHFFFAOYSA-N
Associated Targets(Human)
Superoxide dismutase 173 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 2877.85 | Molecular Weight (Monoisotopic): 2876.1672 | 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. Browne EC, Parakh S, Duncan LF, Langford SJ, Atkin JD, Abbott BM.. (2016) Efficacy of peptide nucleic acid and selected conjugates against specific cellular pathologies of amyotrophic lateral sclerosis., 24 (7): [PMID:26935939] [10.1016/j.bmc.2016.02.022] |
Source
Source(1):