| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127609
Max Phase: Preclinical
Molecular Formula: C123H171N23O22S
Molecular Weight: 2355.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)NC(CCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN)C(=O)NCCCCC(NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C123H171N23O22S/c1-83(91-32-12-8-13-33-91)132-69-111(150)143(73-89-50-56-104-106(66-89)167-81-165-104)77-115(154)145(85(3)93-36-16-10-17-37-93)79-113(152)141(71-87-46-52-95(163-5)53-47-87)75-109(148)135-98(44-24-30-64-131-119(158)99(40-20-26-59-124)138-120(159)100(41-21-27-60-125)134-108(147)68-128)118(157)130-63-31-25-45-101(121(160)139-103(43-23-29-62-127)123(162)140-102(42-22-28-61-126)122(161)137-97(117(129)156)58-65-169-7)136-110(149)76-142(72-88-48-54-96(164-6)55-49-88)114(153)80-146(86(4)94-38-18-11-19-39-94)116(155)78-144(74-90-51-57-105-107(67-90)168-82-166-105)112(151)70-133-84(2)92-34-14-9-15-35-92/h8-19,32-39,46-57,66-67,83-86,97-103,132-133H,20-31,40-45,58-65,68-82,124-128H2,1-7H3,(H2,129,156)(H,130,157)(H,131,158)(H,134,147)(H,135,148)(H,136,149)(H,137,161)(H,138,159)(H,139,160)(H,140,162)/t83-,84-,85-,86-,97?,98?,99?,100?,101?,102?,103?/m1/s1
Standard InChI Key: BKZUVMKJERDCDP-AIYXCVRWSA-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: 2355.93 | Molecular Weight (Monoisotopic): 2354.2690 | 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, Manarang JC, Udugamasooriya DG.. (2017) A unique mid-sequence linker used to multimerize the lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1., 137 [PMID:28551176] [10.1016/j.ejmech.2017.05.040] |
Source
Source(1):