ID: ALA4642437
PubChem CID: 156016321
Max Phase: Preclinical
Molecular Formula: C91H145N31O27S4
Molecular Weight: 2233.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C91H145N31O27S4/c1-45(2)70-87(148)116-60(84(145)108-53(21-22-67(127)128)77(138)112-57(37-68(129)130)80(141)105-50(72(94)133)17-11-27-101-89(95)96)40-152-33-25-65(125)120-42-119-43-121(44-120)66(126)26-34-153-41-61(114-73(134)47(5)92)85(146)118-71(46(3)4)88(149)122-30-14-20-62(122)86(147)113-58(38-69(131)132)81(142)107-51(18-12-28-102-90(97)98)75(136)106-52(19-13-29-103-91(99)100)76(137)115-59(39-151-32-24-64(119)124)83(144)104-48(6)74(135)110-55(35-49-15-9-8-10-16-49)79(140)109-54(23-31-150-7)78(139)111-56(36-63(93)123)82(143)117-70/h8-10,15-16,45-48,50-62,70-71H,11-14,17-44,92H2,1-7H3,(H2,93,123)(H2,94,133)(H,104,144)(H,105,141)(H,106,136)(H,107,142)(H,108,145)(H,109,140)(H,110,135)(H,111,139)(H,112,138)(H,113,147)(H,114,134)(H,115,137)(H,116,148)(H,117,143)(H,118,146)(H,127,128)(H,129,130)(H,131,132)(H4,95,96,101)(H4,97,98,102)(H4,99,100,103)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,70-,71-/m0/s1
Standard InChI Key: DHTNRTMXIHZROH-GPFURODJSA-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: 2233.62 | Molecular Weight (Monoisotopic): 2231.9809 | 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):