| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283753
Max Phase: Preclinical
Molecular Formula: C134H179N23O23S4
Molecular Weight: 2608.31
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(Cc2cccs2)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)Cc2ccsc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C134H179N23O23S4/c1-91(100-32-13-9-14-33-100)141-72-120(160)151(76-97-50-56-114-116(70-97)179-89-177-114)84-126(166)156(93(3)102-36-17-11-18-37-102)86-124(164)153(74-95-46-52-104(175-5)53-47-95)82-122(162)150(78-99-58-69-183-88-99)80-118(158)143-108(42-21-26-61-135)130(170)146-110(44-23-28-63-137)132(172)148-112(59-67-181-7)129(169)140-65-30-25-41-107(128(139)168)145-134(174)113(60-68-182-8)149-133(173)111(45-24-29-64-138)147-131(171)109(43-22-27-62-136)144-119(159)81-155(79-106-40-31-66-184-106)123(163)83-154(75-96-48-54-105(176-6)55-49-96)125(165)87-157(94(4)103-38-19-12-20-39-103)127(167)85-152(77-98-51-57-115-117(71-98)180-90-178-115)121(161)73-142-92(2)101-34-15-10-16-35-101/h9-20,31-40,46-58,66,69-71,88,91-94,107-113,141-142H,21-30,41-45,59-65,67-68,72-87,89-90,135-138H2,1-8H3,(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: NVYZRFHROREVTA-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: 2608.31 | Molecular Weight (Monoisotopic): 2606.2427 | 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):