| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126278
Max Phase: Preclinical
Molecular Formula: C126H176N24O23S
Molecular Weight: 2427.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)NC(CCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN)C(=O)NCCC(=O)NCCCCC(NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C126H176N24O23S/c1-85(93-32-12-8-13-33-93)136-71-114(155)147(75-91-50-56-106-108(68-91)172-83-170-106)79-118(159)149(87(3)95-36-16-10-17-37-95)81-116(157)145(73-89-46-52-97(168-5)53-47-89)77-112(153)139-100(44-25-31-65-134-122(163)101(40-20-26-60-127)142-123(164)102(41-21-27-61-128)138-111(152)70-131)121(162)135-66-58-110(151)133-64-30-24-45-103(124(165)143-105(43-23-29-63-130)126(167)144-104(42-22-28-62-129)125(166)141-99(120(132)161)59-67-174-7)140-113(154)78-146(74-90-48-54-98(169-6)55-49-90)117(158)82-150(88(4)96-38-18-11-19-39-96)119(160)80-148(76-92-51-57-107-109(69-92)173-84-171-107)115(156)72-137-86(2)94-34-14-9-15-35-94/h8-19,32-39,46-57,68-69,85-88,99-105,136-137H,20-31,40-45,58-67,70-84,127-131H2,1-7H3,(H2,132,161)(H,133,151)(H,134,163)(H,135,162)(H,138,152)(H,139,153)(H,140,154)(H,141,166)(H,142,164)(H,143,165)(H,144,167)/t85-,86-,87-,88-,99?,100?,101?,102?,103?,104?,105?/m1/s1
Standard InChI Key: RGVHVEFEASXEIL-UWTOGFQUSA-N
Associated Targets(Human)
HCC4017 (113 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: 2427.01 | Molecular Weight (Monoisotopic): 2425.3061 | 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. Shukla SP, Manarang JC, Udugamasooriya DG.. (2017) A unique mid-sequence linker used to multimerize the lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1., 137 [PMID:28551176] [10.1016/j.ejmech.2017.05.040] |
Source
Source(1):