ID: ALA4648601
PubChem CID: 156021209
Max Phase: Preclinical
Molecular Formula: C102H156N30O26S3
Molecular Weight: 2314.75
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](Cc2c[nH]cn2)NC1=O
Standard InChI: InChI=1S/C102H156N30O26S3/c1-51(2)34-63-87(144)120-68(38-59-42-108-47-112-59)99(156)130-28-15-21-73(130)94(151)111-43-77(135)114-66(37-58-41-110-61-19-13-12-18-60(58)61)91(148)126-83(57(11)133)98(155)123-70(92(149)113-56(10)84(105)141)44-159-31-24-78(136)127-48-128-50-129(49-127)80(138)26-33-161-46-72(124-89(146)67(40-81(139)140)117-86(143)62(115-85(142)55(9)103)20-14-27-109-102(106)107)101(158)132-30-17-23-75(132)96(153)119-65(36-53(5)6)90(147)125-82(54(7)8)97(154)121-69(39-76(104)134)100(157)131-29-16-22-74(131)95(152)118-64(35-52(3)4)88(145)122-71(93(150)116-63)45-160-32-25-79(128)137/h12-13,18-19,41-42,47,51-57,62-75,82-83,110,133H,14-17,20-40,43-46,48-50,103H2,1-11H3,(H2,104,134)(H2,105,141)(H,108,112)(H,111,151)(H,113,149)(H,114,135)(H,115,142)(H,116,150)(H,117,143)(H,118,152)(H,119,153)(H,120,144)(H,121,154)(H,122,145)(H,123,155)(H,124,146)(H,125,147)(H,126,148)(H,139,140)(H4,106,107,109)/t55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
Standard InChI Key: BXQMXKNBVBTFJE-JXKJSMSKSA-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: 2314.75 | Molecular Weight (Monoisotopic): 2313.0969 | 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):