ID: ALA4644287
PubChem CID: 156017828
Max Phase: Preclinical
Molecular Formula: C82H114N20O20S4
Molecular Weight: 1828.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
Standard InChI: InChI=1S/C82H114N20O20S4/c1-39(2)21-55-71(111)89-32-66(106)91-57(26-47-30-87-51-15-11-9-13-49(47)51)78(118)102-68(43(7)103)82(122)101-61(79(119)90-42(6)69(86)109)36-124-33-44-23-45-25-46(24-44)35-126-38-63(81(121)92-53(72(112)94-55)17-18-64(84)104)100-74(114)56(22-40(3)4)95-75(115)58(27-48-31-88-52-16-12-10-14-50(48)52)96-77(117)60(29-67(107)108)98-76(116)59(28-65(85)105)97-73(113)54(19-20-123-8)93-80(120)62(37-125-34-45)99-70(110)41(5)83/h9-16,23-25,30-31,39-43,53-63,68,87-88,103H,17-22,26-29,32-38,83H2,1-8H3,(H2,84,104)(H2,85,105)(H2,86,109)(H,89,111)(H,90,119)(H,91,106)(H,92,121)(H,93,120)(H,94,112)(H,95,115)(H,96,117)(H,97,113)(H,98,116)(H,99,110)(H,100,114)(H,101,122)(H,102,118)(H,107,108)/t41-,42-,43+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-/m0/s1
Standard InChI Key: HJJCEBZOEPPOLX-XFTCOJMTSA-N
Molfile:
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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: 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: 1828.20 | Molecular Weight (Monoisotopic): 1826.7401 | 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. Mudd GE, Brown A, Chen L, van Rietschoten K, Watcham S, Teufel DP, Pavan S, Lani R, Huxley P, Bennett GS.. (2020) Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads., 63 (8): [PMID:32202781] [10.1021/acs.jmedchem.9b02129] |
Source(1):