| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787808
Max Phase: Preclinical
Molecular Formula: C105H129N23O28S3
Molecular Weight: 2257.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)NC(=O)CCCCCNC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)C(=O)N[C@H](CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CSC1CC(=O)N(c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)O
Standard InChI: InChI=1S/C105H129N23O28S3/c106-102(107)112-44-18-22-74(97(149)116-75(52-93(143)144)95(147)111-43-12-3-6-27-89(139)114-79(100(152)153)59-157-84-54-92(142)128(99(84)151)62-30-37-70-69(47-62)101(154)156-105(70)71-38-33-65(131)50-82(71)155-83-51-66(132)34-39-72(83)105)115-98(150)76(53-94(145)146)117-96(148)73(113-88(138)26-5-2-11-41-109-87(137)25-9-15-46-127-56-61(123-125-127)20-17-29-91(141)121-104-119-78(58-159-104)68-36-32-64(130)49-81(68)134)21-7-13-42-110-85(135)23-4-1-10-40-108-86(136)24-8-14-45-126-55-60(122-124-126)19-16-28-90(140)120-103-118-77(57-158-103)67-35-31-63(129)48-80(67)133/h30-39,47-51,55-58,73-76,79,84,129-134H,1-29,40-46,52-54,59H2,(H,108,136)(H,109,137)(H,110,135)(H,111,147)(H,113,138)(H,114,139)(H,115,150)(H,116,149)(H,117,148)(H,143,144)(H,145,146)(H,152,153)(H4,106,107,112)(H,118,120,140)(H,119,121,141)/t73-,74+,75+,76+,79-,84?/m0/s1
Standard InChI Key: JWEZUEFTKXJJER-MYANZNSVSA-N
Associated Targets(Human)
Tyrosinase 717 Activities
5,6-dihydroxyindole-2-carboxylic acid oxidase 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 2257.52 | Molecular Weight (Monoisotopic): 2255.8540 | 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. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D.. (2021) Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1., 12 (3.0): [PMID:34041485] [10.1039/D0MD00310G] |
Source
Source(1):