ID: ALA4642586
PubChem CID: 156016138
Max Phase: Preclinical
Molecular Formula: C103H156N30O26S3
Molecular Weight: 2326.77
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](C3CCCC3)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/C103H156N30O26S3/c1-52(2)36-64-88(145)120-68(39-60-43-109-48-113-60)100(157)131-30-15-23-73(131)94(151)112-44-77(136)115-66(38-59-42-111-62-21-13-12-20-61(59)62)91(148)126-83(57(9)134)98(155)123-70(92(149)114-56(8)85(106)142)45-160-33-26-78(137)128-49-129-51-130(50-128)80(139)28-35-162-47-72(124-90(147)67(41-81(140)141)118-87(144)63(116-86(143)55(7)104)22-14-29-110-103(107)108)102(159)133-32-17-25-75(133)96(153)127-84(58-18-10-11-19-58)99(156)125-82(54(5)6)97(154)121-69(40-76(105)135)101(158)132-31-16-24-74(132)95(152)119-65(37-53(3)4)89(146)122-71(93(150)117-64)46-161-34-27-79(129)138/h12-13,20-21,42-43,48,52-58,63-75,82-84,111,134H,10-11,14-19,22-41,44-47,49-51,104H2,1-9H3,(H2,105,135)(H2,106,142)(H,109,113)(H,112,151)(H,114,149)(H,115,136)(H,116,143)(H,117,150)(H,118,144)(H,119,152)(H,120,145)(H,121,154)(H,122,146)(H,123,155)(H,124,147)(H,125,156)(H,126,148)(H,127,153)(H,140,141)(H4,107,108,110)/t55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1
Standard InChI Key: SNVXSNCWSPOHNY-NPHTUGDXSA-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: 2326.77 | Molecular Weight (Monoisotopic): 2325.0969 | 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):