| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290531
Max Phase: Preclinical
Molecular Formula: C132H189N25O23S2
Molecular Weight: 2558.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C132H189N25O23S2/c1-91(99-35-13-9-14-36-99)141-75-118(160)152(79-97-52-58-112-114(73-97)179-89-177-112)85-124(166)156(93(3)101-39-17-11-18-40-101)87-122(164)154(77-95-48-54-103(175-5)55-49-95)83-120(162)150(69-33-30-66-137)81-116(158)143-106(44-21-26-62-133)128(170)146-108(46-23-28-64-135)130(172)148-110(60-71-181-7)127(169)140-68-32-25-43-105(126(139)168)145-132(174)111(61-72-182-8)149-131(173)109(47-24-29-65-136)147-129(171)107(45-22-27-63-134)144-117(159)82-151(70-34-31-67-138)121(163)84-155(78-96-50-56-104(176-6)57-51-96)123(165)88-157(94(4)102-41-19-12-20-42-102)125(167)86-153(80-98-53-59-113-115(74-98)180-90-178-113)119(161)76-142-92(2)100-37-15-10-16-38-100/h9-20,35-42,48-59,73-74,91-94,105-111,141-142H,21-34,43-47,60-72,75-90,133-138H2,1-8H3,(H2,139,168)(H,140,169)(H,143,158)(H,144,159)(H,145,174)(H,146,170)(H,147,171)(H,148,172)(H,149,173)
Standard InChI Key: JDOVWJHJQXAMGG-UHFFFAOYSA-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: 2558.25 | Molecular Weight (Monoisotopic): 2556.3830 | 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, Udugamasooriya DG.. (2017) A mini-library system to investigate non-essential residues of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1., 8 (12): [PMID:29527284] [10.1039/C7MD00372B] |
Source
Source(1):