| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290455
Max Phase: Preclinical
Molecular Formula: C138H183N23O23S2
Molecular Weight: 2596.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)NC(Cc2ccccc2)C(=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)C(Cc2ccccc2)NC(=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/C138H183N23O23S2/c1-93(103-41-19-11-20-42-103)145-79-124(164)158(83-101-58-64-118-120(77-101)183-91-181-118)87-128(168)160(95(3)105-45-23-13-24-46-105)89-126(166)156(81-99-54-60-107(179-5)61-55-99)85-122(162)147-116(75-97-37-15-9-16-38-97)137(177)152-112(52-29-34-70-141)132(172)150-110(50-27-32-68-139)134(174)154-114(66-73-185-7)131(171)144-72-36-31-49-109(130(143)170)149-136(176)115(67-74-186-8)155-135(175)111(51-28-33-69-140)151-133(173)113(53-30-35-71-142)153-138(178)117(76-98-39-17-10-18-40-98)148-123(163)86-157(82-100-56-62-108(180-6)63-57-100)127(167)90-161(96(4)106-47-25-14-26-48-106)129(169)88-159(84-102-59-65-119-121(78-102)184-92-182-119)125(165)80-146-94(2)104-43-21-12-22-44-104/h9-26,37-48,54-65,77-78,93-96,109-117,145-146H,27-36,49-53,66-76,79-92,139-142H2,1-8H3,(H2,143,170)(H,144,171)(H,147,162)(H,148,163)(H,149,176)(H,150,172)(H,151,173)(H,152,177)(H,153,178)(H,154,174)(H,155,175)
Standard InChI Key: DNVADFFWEACYQN-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: 2596.25 | Molecular Weight (Monoisotopic): 2594.3299 | 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):