| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4280543
Max Phase: Preclinical
Molecular Formula: C140H187N23O25S2
Molecular Weight: 2656.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)N(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(Cc2cccc(OC)c2)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)Cc2cccc(OC)c2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C140H187N23O25S2/c1-95(105-37-15-11-16-38-105)147-77-126(166)158(83-103-56-62-120-122(75-103)187-93-185-120)89-132(172)162(97(3)107-41-19-13-20-42-107)91-130(170)160(79-99-52-58-109(181-5)59-53-99)87-128(168)156(81-101-35-33-45-111(73-101)183-7)85-124(164)149-114(48-23-28-66-141)136(176)152-116(50-25-30-68-143)138(178)154-118(64-71-189-9)135(175)146-70-32-27-47-113(134(145)174)151-140(180)119(65-72-190-10)155-139(179)117(51-26-31-69-144)153-137(177)115(49-24-29-67-142)150-125(165)86-157(82-102-36-34-46-112(74-102)184-8)129(169)88-161(80-100-54-60-110(182-6)61-55-100)131(171)92-163(98(4)108-43-21-14-22-44-108)133(173)90-159(84-104-57-63-121-123(76-104)188-94-186-121)127(167)78-148-96(2)106-39-17-12-18-40-106/h11-22,33-46,52-63,73-76,95-98,113-119,147-148H,23-32,47-51,64-72,77-94,141-144H2,1-10H3,(H2,145,174)(H,146,175)(H,149,164)(H,150,165)(H,151,180)(H,152,176)(H,153,177)(H,154,178)(H,155,179)
Standard InChI Key: LZAZBBCDLXEAOY-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: 2656.31 | Molecular Weight (Monoisotopic): 2654.3510 | 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):