| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286198
Max Phase: Preclinical
Molecular Formula: C136H195N23O25S2
Molecular Weight: 2616.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)N(CCCOC(C)C)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(CCCOC(C)C)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)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
Standard InChI: InChI=1S/C136H195N23O25S2/c1-93(2)179-71-35-69-152(124(164)85-156(79-99-50-56-107(177-9)57-51-99)126(166)89-158(97(7)105-41-21-15-22-42-105)128(168)87-154(81-101-54-60-116-118(75-101)183-91-181-116)122(162)77-143-95(5)103-37-17-13-18-38-103)83-120(160)145-110(46-25-30-64-137)132(172)148-112(48-27-32-66-139)134(174)150-114(62-73-185-11)131(171)142-68-34-29-45-109(130(141)170)147-136(176)115(63-74-186-12)151-135(175)113(49-28-33-67-140)149-133(173)111(47-26-31-65-138)146-121(161)84-153(70-36-72-180-94(3)4)125(165)86-157(80-100-52-58-108(178-10)59-53-100)127(167)90-159(98(8)106-43-23-16-24-44-106)129(169)88-155(82-102-55-61-117-119(76-102)184-92-182-117)123(163)78-144-96(6)104-39-19-14-20-40-104/h13-24,37-44,50-61,75-76,93-98,109-115,143-144H,25-36,45-49,62-74,77-92,137-140H2,1-12H3,(H2,141,170)(H,142,171)(H,145,160)(H,146,161)(H,147,176)(H,148,172)(H,149,173)(H,150,174)(H,151,175)
Standard InChI Key: GGUYDPVHEUUHRN-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: 2616.33 | Molecular Weight (Monoisotopic): 2614.4136 | 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):