ID: ALA4742779
Chembl Id: CHEMBL4742779
PubChem CID: 162646262
Max Phase: Preclinical
Molecular Formula: C154H237N43O44S6
Molecular Weight: 3587.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N3)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC2=O
Standard InChI: InChI=1S/C154H237N43O44S6/c1-15-79(10)120-148(235)187-104-73-246-247-74-105-140(227)189-119(78(8)9)152(239)197-55-30-40-108(197)142(229)177-95(59-86-60-161-75-167-86)149(236)194-52-28-41-109(194)144(231)192-122(81(12)17-3)147(234)175-92(56-76(4)5)133(220)171-88(37-26-50-162-154(159)160)132(219)191-121(80(11)16-2)146(233)176-94(58-85-34-22-19-23-35-85)134(221)188-118(77(6)7)145(232)186-103(135(222)174-91(153(240)241)44-47-112(158)203)72-245-244-71-102(184-131(218)89(43-46-111(157)202)172-130(217)90(45-48-117(208)209)173-141(228)107-39-29-54-196(107)151(238)110-42-31-51-193(110)116(207)64-166-126(213)93(57-84-32-20-18-21-33-84)170-115(206)63-165-128(215)97(66-199)179-137(104)224)139(226)185-101(136(223)178-96(65-198)127(214)163-61-113(204)168-82(13)123(210)182-105)70-243-242-69-100(183-125(212)87(156)36-24-25-49-155)138(225)181-99(68-201)150(237)195-53-27-38-106(195)143(230)180-98(67-200)129(216)164-62-114(205)169-83(14)124(211)190-120/h18-23,32-35,60,75-83,87-110,118-122,198-201H,15-17,24-31,36-59,61-74,155-156H2,1-14H3,(H2,157,202)(H2,158,203)(H,161,167)(H,163,214)(H,164,216)(H,165,215)(H,166,213)(H,168,204)(H,169,205)(H,170,206)(H,171,220)(H,172,217)(H,173,228)(H,174,222)(H,175,234)(H,176,233)(H,177,229)(H,178,223)(H,179,224)(H,180,230)(H,181,225)(H,182,210)(H,183,212)(H,184,218)(H,185,226)(H,186,232)(H,187,235)(H,188,221)(H,189,227)(H,190,211)(H,191,219)(H,192,231)(H,208,209)(H,240,241)(H4,159,160,162)/t79-,80-,81-,82-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-,122-/m0/s1
Standard InChI Key: DMJBZSFNVSAWKO-GSMQILRFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 3587.25 | Molecular Weight (Monoisotopic): 3584.5954 | 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: ┄ |
| 1. Retzl B,Hellinger R,Muratspahić E,Pinto MEF,Bolzani VS,Gruber CW. (2020) Discovery of a Beetroot Protease Inhibitor to Identify and Classify Plant-Derived Cystine Knot Peptides., 83 (11): [PMID:33118348] [10.1021/acs.jnatprod.0c00648] |
Source(1):
