| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094467
Max Phase: Preclinical
Molecular Formula: C151H275N57O32
Molecular Weight: 3401.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O
Standard InChI: InChI=1S/C151H275N57O32/c1-81(2)74-107-137(234)198-97(45-27-31-65-155)136(233)208-118(87(13)210)143(240)207-117(86(11)12)142(239)204-110(77-84(7)8)139(236)197-96(44-26-30-64-154)125(222)187-92(122(219)195-104(53-39-73-182-151(173)174)133(230)205-112(80-209)141(238)206-116(85(9)10)119(158)216)40-22-20-18-16-15-17-19-21-23-41-93(131(228)201-107)189-135(232)106(59-61-114(157)214)200-138(235)108(75-82(3)4)203-140(237)109(76-83(5)6)202-132(229)103(52-38-72-181-150(171)172)194-128(225)100(49-35-69-178-147(165)166)191-127(224)99(48-34-68-177-146(163)164)192-129(226)101(50-36-70-179-148(167)168)196-134(231)105(58-60-113(156)213)199-130(227)102(51-37-71-180-149(169)170)193-126(223)98(47-33-67-176-145(161)162)190-124(221)95(43-25-29-63-153)188-123(220)94(42-24-28-62-152)186-121(218)91(46-32-66-175-144(159)160)185-115(215)79-183-120(217)111(184-88(14)211)78-89-54-56-90(212)57-55-89/h16,18,54-57,81-87,91-112,116-118,209-210,212H,15,17,19-53,58-80,152-155H2,1-14H3,(H2,156,213)(H2,157,214)(H2,158,216)(H,183,217)(H,184,211)(H,185,215)(H,186,218)(H,187,222)(H,188,220)(H,189,232)(H,190,221)(H,191,224)(H,192,226)(H,193,223)(H,194,225)(H,195,219)(H,196,231)(H,197,236)(H,198,234)(H,199,227)(H,200,235)(H,201,228)(H,202,229)(H,203,237)(H,204,239)(H,205,230)(H,206,238)(H,207,240)(H,208,233)(H4,159,160,175)(H4,161,162,176)(H4,163,164,177)(H4,165,166,178)(H4,167,168,179)(H4,169,170,180)(H4,171,172,181)(H4,173,174,182)/b18-16+/t87-,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,116+,117+,118+/m1/s1
Standard InChI Key: MKCBYXCEUVUSQY-KCLYLCGKSA-N
Associated Targets(Human)
BECN1 Tbio Beclin-1 (23 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: 3401.23 | Molecular Weight (Monoisotopic): 3399.1644 | 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. Yang Q, Qiu X, Zhang X, Yu Y, Li N, Wei X, Feng G, Li Y, Zhao Y, Wang R.. (2021) Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells., 64 (18.0): [PMID:34506131] [10.1021/acs.jmedchem.1c00870] |
Source
Source(1):