| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4130076
Max Phase: Preclinical
Molecular Formula: C132H187N25O26S
Molecular Weight: 2572.16
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)NCCOCCOCC(=O)NCCC(=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/C132H187N25O26S/c1-90(98-32-12-8-13-33-98)143-75-120(163)154(79-96-50-56-111-113(72-96)182-88-180-111)83-124(167)156(92(3)100-36-16-10-17-37-100)85-122(165)152(77-94-46-52-102(176-5)53-47-94)81-117(160)146-105(44-25-31-65-141-128(171)106(40-20-26-60-133)149-129(172)107(41-21-27-61-134)145-116(159)74-137)127(170)142-67-68-178-69-70-179-87-119(162)140-66-58-115(158)139-64-30-24-45-108(130(173)150-110(43-23-29-63-136)132(175)151-109(42-22-28-62-135)131(174)148-104(126(138)169)59-71-184-7)147-118(161)82-153(78-95-48-54-103(177-6)55-49-95)123(166)86-157(93(4)101-38-18-11-19-39-101)125(168)84-155(80-97-51-57-112-114(73-97)183-89-181-112)121(164)76-144-91(2)99-34-14-9-15-35-99/h8-19,32-39,46-57,72-73,90-93,104-110,143-144H,20-31,40-45,58-71,74-89,133-137H2,1-7H3,(H2,138,169)(H,139,158)(H,140,162)(H,141,171)(H,142,170)(H,145,159)(H,146,160)(H,147,161)(H,148,174)(H,149,172)(H,150,173)(H,151,175)/t90-,91-,92-,93-,104?,105?,106?,107?,108?,109?,110?/m1/s1
Standard InChI Key: FIPRJMMJFLTWGG-HBAKYTQNSA-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: 2572.16 | Molecular Weight (Monoisotopic): 2570.3800 | 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):