| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438570
Max Phase: Preclinical
Molecular Formula: C166H256N42O48
Molecular Weight: 3608.12
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
Standard InChI: InChI=1S/C166H256N42O48/c1-84(2)70-108(148(239)186-103(37-22-26-64-170)144(235)202-135(89(11)12)161(252)201-133(87(7)8)137(174)228)190-150(241)113(75-95-45-51-98(213)52-46-95)194-142(233)105(55-58-124(171)215)187-139(230)101(35-20-24-62-168)184-146(237)109(71-85(3)4)191-152(243)114(77-126(173)217)196-140(231)102(36-21-25-63-169)185-149(240)112(74-94-43-49-97(212)50-44-94)195-151(242)111(73-93-32-17-16-18-33-93)193-141(232)104(38-27-65-177-166(175)176)182-138(229)100(34-19-23-61-167)183-147(238)110(72-86(5)6)192-154(245)117(80-132(226)227)197-143(234)106(57-60-129(220)221)188-160(251)134(88(9)10)203-158(249)122-41-30-67-206(122)163(254)90(13)180-145(236)116(79-131(224)225)198-153(244)115(78-130(222)223)181-127(218)81-179-156(247)120-39-29-68-207(120)165(256)118(76-96-47-53-99(214)54-48-96)199-162(253)136(91(14)210)204-159(250)123-42-31-69-208(123)164(255)107(56-59-125(172)216)189-155(246)119(83-209)200-157(248)121-40-28-66-205(121)128(219)82-178-92(15)211/h16-18,32-33,43-54,84-91,100-123,133-136,209-210,212-214H,19-31,34-42,55-83,167-170H2,1-15H3,(H2,171,215)(H2,172,216)(H2,173,217)(H2,174,228)(H,178,211)(H,179,247)(H,180,236)(H,181,218)(H,182,229)(H,183,238)(H,184,237)(H,185,240)(H,186,239)(H,187,230)(H,188,251)(H,189,246)(H,190,241)(H,191,243)(H,192,245)(H,193,232)(H,194,233)(H,195,242)(H,196,231)(H,197,234)(H,198,244)(H,199,253)(H,200,248)(H,201,252)(H,202,235)(H,203,249)(H,204,250)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H4,175,176,177)/t90-,91+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,133-,134-,135-,136-/m0/s1
Standard InChI Key: KIIQVQBWBASUFE-DLXWMNSQSA-N
Associated Targets(non-human)
L-lactate dehydrogenase B chain 52 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 3608.12 | Molecular Weight (Monoisotopic): 3605.8882 | 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. Taylor SE, Rutherford TJ, Allemann RK.. (2001) Design, synthesis and characterisation of a peptide with oxaloacetate decarboxylase activity., 11 (19): [PMID:11551766] [10.1016/s0960-894x(01)00519-4] |
Source
Source(1):