ID: ALA4643498
PubChem CID: 156017778
Max Phase: Preclinical
Molecular Formula: C101H156N28O28S3
Molecular Weight: 2306.73
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]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC1=O
Standard InChI: InChI=1S/C101H156N28O28S3/c1-50(2)36-62-86(143)113-61(24-25-79(136)137)98(155)127-30-15-21-71(127)93(150)109-43-75(132)111-65(39-57-42-108-59-19-13-12-18-58(57)59)90(147)123-82(56(11)130)97(154)120-68(91(148)110-55(10)83(104)140)44-158-33-26-76(133)124-47-125-49-126(48-124)78(135)28-35-160-46-70(121-88(145)66(41-80(138)139)115-85(142)60(112-84(141)54(9)102)20-14-29-107-101(105)106)100(157)129-32-17-23-73(129)95(152)117-64(38-52(5)6)89(146)122-81(53(7)8)96(153)118-67(40-74(103)131)99(156)128-31-16-22-72(128)94(151)116-63(37-51(3)4)87(144)119-69(92(149)114-62)45-159-34-27-77(125)134/h12-13,18-19,42,50-56,60-73,81-82,108,130H,14-17,20-41,43-49,102H2,1-11H3,(H2,103,131)(H2,104,140)(H,109,150)(H,110,148)(H,111,132)(H,112,141)(H,113,143)(H,114,149)(H,115,142)(H,116,151)(H,117,152)(H,118,153)(H,119,144)(H,120,154)(H,121,145)(H,122,146)(H,123,147)(H,136,137)(H,138,139)(H4,105,106,107)/t54-,55-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1
Standard InChI Key: VBHZSKHHAMIHSM-CBVWZCMZSA-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: 2306.73 | Molecular Weight (Monoisotopic): 2305.0806 | 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):