| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291616
Max Phase: Preclinical
Molecular Formula: C142H191N23O23S2
Molecular Weight: 2652.36
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(CC(C)c2ccccc2)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)CC(C)c2ccccc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C142H191N23O23S2/c1-97(107-39-17-11-18-40-107)81-158(130(170)89-162(83-103-56-62-113(183-7)63-57-103)132(172)93-164(101(5)111-47-25-15-26-48-111)134(174)91-160(85-105-60-66-122-124(77-105)187-95-185-122)128(168)79-149-99(3)109-43-21-13-22-44-109)87-126(166)151-116(52-29-34-70-143)138(178)154-118(54-31-36-72-145)140(180)156-120(68-75-189-9)137(177)148-74-38-33-51-115(136(147)176)153-142(182)121(69-76-190-10)157-141(181)119(55-32-37-73-146)155-139(179)117(53-30-35-71-144)152-127(167)88-159(82-98(2)108-41-19-12-20-42-108)131(171)90-163(84-104-58-64-114(184-8)65-59-104)133(173)94-165(102(6)112-49-27-16-28-50-112)135(175)92-161(86-106-61-67-123-125(78-106)188-96-186-123)129(169)80-150-100(4)110-45-23-14-24-46-110/h11-28,39-50,56-67,77-78,97-102,115-121,149-150H,29-38,51-55,68-76,79-96,143-146H2,1-10H3,(H2,147,176)(H,148,177)(H,151,166)(H,152,167)(H,153,182)(H,154,178)(H,155,179)(H,156,180)(H,157,181)
Standard InChI Key: CATRQNHBPFCLDU-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: 2652.36 | Molecular Weight (Monoisotopic): 2650.3925 | 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):