ID: ALA4643355
PubChem CID: 156018173
Max Phase: Preclinical
Molecular Formula: C105H163N33O25S3
Molecular Weight: 2383.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
Standard InChI: InChI=1S/C105H163N33O25S3/c1-54(2)37-66-90(150)127-71(41-61-45-113-50-118-61)101(161)136-31-16-23-76(136)97(157)117-46-80(140)120-69(40-60-44-116-63-20-12-11-19-62(60)63)92(152)122-64(21-13-14-29-114-104(109)110)89(149)129-73(95(155)119-59(10)86(108)146)47-164-34-26-81(141)133-51-134-53-135(52-133)83(143)28-36-166-49-75(131-93(153)70(43-84(144)145)124-88(148)65(121-87(147)58(9)106)22-15-30-115-105(111)112)103(163)138-33-18-25-78(138)99(159)126-68(39-56(5)6)94(154)132-85(57(7)8)100(160)128-72(42-79(107)139)102(162)137-32-17-24-77(137)98(158)125-67(38-55(3)4)91(151)130-74(96(156)123-66)48-165-35-27-82(134)142/h11-12,19-20,44-45,50,54-59,64-78,85,116H,13-18,21-43,46-49,51-53,106H2,1-10H3,(H2,107,139)(H2,108,146)(H,113,118)(H,117,157)(H,119,155)(H,120,140)(H,121,147)(H,122,152)(H,123,156)(H,124,148)(H,125,158)(H,126,159)(H,127,150)(H,128,160)(H,129,149)(H,130,151)(H,131,153)(H,132,154)(H,144,145)(H4,109,110,114)(H4,111,112,115)/t58-,59-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,85-/m0/s1
Standard InChI Key: OTYAAIZPHKUZPZ-LRNNAOLBSA-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: 2383.87 | Molecular Weight (Monoisotopic): 2382.1660 | 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):