| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4280956
Max Phase: Preclinical
Molecular Formula: C140H183N23O27S2
Molecular Weight: 2684.27
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(C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)c2ccc3c(c2)OCCO3)C(N)=O)c2ccc3c(c2)OCCO3)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C140H183N23O27S2/c1-93(101-31-13-9-14-32-101)147-77-126(166)156(81-99-48-56-118-120(73-99)189-91-187-118)85-130(170)160(95(3)103-35-17-11-18-36-103)89-128(168)158(79-97-44-52-107(181-5)53-45-97)87-132(172)162(105-50-58-116-122(75-105)185-69-67-183-116)83-124(164)149-110(40-21-26-62-141)136(176)152-112(42-23-28-64-143)138(178)154-114(60-71-191-7)135(175)146-66-30-25-39-109(134(145)174)151-140(180)115(61-72-192-8)155-139(179)113(43-24-29-65-144)153-137(177)111(41-22-27-63-142)150-125(165)84-163(106-51-59-117-123(76-106)186-70-68-184-117)133(173)88-159(80-98-46-54-108(182-6)55-47-98)129(169)90-161(96(4)104-37-19-12-20-38-104)131(171)86-157(82-100-49-57-119-121(74-100)190-92-188-119)127(167)78-148-94(2)102-33-15-10-16-34-102/h9-20,31-38,44-59,73-76,93-96,109-115,147-148H,21-30,39-43,60-72,77-92,141-144H2,1-8H3,(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: OHFXTTZRMUTKSF-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: 2684.27 | Molecular Weight (Monoisotopic): 2682.3095 | 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):