ID: ALA4649266
PubChem CID: 156021075
Max Phase: Preclinical
Molecular Formula: C92H134N22O29S3
Molecular Weight: 2108.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
Standard InChI: InChI=1S/C92H134N22O29S3/c1-8-46(2)73-89(140)107-66(85(136)96-48(4)76(95)127)41-145-32-27-70(123)112-43-111-44-113(45-112)71(124)28-33-146-42-67(105-77(128)47(3)94)87(138)103-63(38-115)83(134)98-58(12-9-10-29-93)79(130)109-74(50(6)117)90(141)104-64(39-116)84(135)100-59(34-52-14-20-55(119)21-15-52)80(131)99-60(35-53-16-22-56(120)23-17-53)81(132)106-65(40-144-31-26-69(111)122)86(137)97-49(5)78(129)102-62(36-54-18-24-57(121)25-19-54)92(143)114-30-11-13-68(114)88(139)101-61(37-72(125)126)82(133)110-75(51(7)118)91(142)108-73/h14-25,46-51,58-68,73-75,115-121H,8-13,26-45,93-94H2,1-7H3,(H2,95,127)(H,96,136)(H,97,137)(H,98,134)(H,99,131)(H,100,135)(H,101,139)(H,102,129)(H,103,138)(H,104,141)(H,105,128)(H,106,132)(H,107,140)(H,108,142)(H,109,130)(H,110,133)(H,125,126)/t46-,47-,48-,49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
Standard InChI Key: QJAYBLLINQDMLE-HBTQWPHPSA-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: 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: 2108.41 | Molecular Weight (Monoisotopic): 2106.8849 | 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):