| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089306
Max Phase: Preclinical
Molecular Formula: C148H263N61O38
Molecular Weight: 3505.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C148H263N61O38/c1-7-79(4)113(138(247)208-106(77-210)137(246)202-87-34-16-14-12-10-8-9-11-13-15-33-86(119(228)193-91(39-24-64-175-140(156)157)117(226)185-80(5)115(224)188-84(114(153)223)53-57-109(215)216)190-122(231)90(37-19-22-62-151)192-133(242)101(54-58-110(217)218)204-130(239)98(46-31-71-182-147(170)171)201-135(244)105(75-112(221)222)207-134(243)102(55-59-111(219)220)205-129(238)97(195-120(87)229)45-30-70-181-146(168)169)209-136(245)103(73-78(2)3)206-131(240)99(47-32-72-183-148(172)173)199-126(235)94(42-27-67-178-143(162)163)196-125(234)93(41-26-66-177-142(160)161)197-127(236)95(43-28-68-179-144(164)165)200-132(241)100(52-56-107(152)213)203-128(237)96(44-29-69-180-145(166)167)198-124(233)92(40-25-65-176-141(158)159)194-123(232)89(36-18-21-61-150)191-121(230)88(35-17-20-60-149)189-118(227)85(38-23-63-174-139(154)155)187-108(214)76-184-116(225)104(186-81(6)211)74-82-48-50-83(212)51-49-82/h9,11,48-51,78-80,84-106,113,210,212H,7-8,10,12-47,52-77,149-151H2,1-6H3,(H2,152,213)(H2,153,223)(H,184,225)(H,185,226)(H,186,211)(H,187,214)(H,188,224)(H,189,227)(H,190,231)(H,191,230)(H,192,242)(H,193,228)(H,194,232)(H,195,229)(H,196,234)(H,197,236)(H,198,233)(H,199,235)(H,200,241)(H,201,244)(H,202,246)(H,203,237)(H,204,239)(H,205,238)(H,206,240)(H,207,243)(H,208,247)(H,209,245)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,154,155,174)(H4,156,157,175)(H4,158,159,176)(H4,160,161,177)(H4,162,163,178)(H4,164,165,179)(H4,166,167,180)(H4,168,169,181)(H4,170,171,182)(H4,172,173,183)/b11-9+/t79-,80-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-/m0/s1
Standard InChI Key: DOQVZYXQCWCLAM-XPNFMICQSA-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: 3505.12 | Molecular Weight (Monoisotopic): 3503.0523 | 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):