ID: ALA510105
PubChem CID: 25085842
Max Phase: Preclinical
Molecular Formula: C77H119N19O17S
Molecular Weight: 1614.98
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
Standard InChI: InChI=1S/C77H119N19O17S/c1-42(2)37-55(90-64(100)46(8)84-63(99)45(7)79)72(108)95-62(44(5)6)75(111)88-51(30-22-35-83-77(81)82)66(102)86-52(31-32-60(80)98)67(103)87-53(33-36-114-10)68(104)94-59(41-97)73(109)96-61(43(3)4)74(110)85-47(9)65(101)91-56(38-48-23-14-11-15-24-48)70(106)93-58(40-50-27-18-13-19-28-50)71(107)92-57(39-49-25-16-12-17-26-49)69(105)89-54(76(112)113)29-20-21-34-78/h11-19,23-28,42-47,51-59,61-62,97H,20-22,29-41,78-79H2,1-10H3,(H2,80,98)(H,84,99)(H,85,110)(H,86,102)(H,87,103)(H,88,111)(H,89,105)(H,90,100)(H,91,101)(H,92,107)(H,93,106)(H,94,104)(H,95,108)(H,96,109)(H,112,113)(H4,81,82,83)/t45-,46-,47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-/m0/s1
Standard InChI Key: MXMDHGXIBXEFKY-YUKMCFNXSA-N
Molfile:
RDKit 2D
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M END| 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: Protein | 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: 1614.98 | Molecular Weight (Monoisotopic): 1613.8752 | 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. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G.. (2009) Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays., 52 (14): [PMID:19530700] [10.1021/jm9002846] |
Source(1):