ID: ALA4647046
PubChem CID: 156021249
Max Phase: Preclinical
Molecular Formula: C80H111N19O20S4
Molecular Weight: 1787.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[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]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
Standard InChI: InChI=1S/C80H111N19O20S4/c1-38(2)19-53-69(108)86-30-64(103)88-55(24-46-28-84-50-15-11-9-13-48(46)50)75(114)99-66(42(7)101)80(119)98-60(77(116)87-41(6)67(83)106)35-121-32-43-21-44-23-45(22-43)34-123-37-62(79(118)95-59(31-100)76(115)90-53)97-71(110)54(20-39(3)4)91-72(111)56(25-47-29-85-51-16-12-10-14-49(47)51)92-74(113)58(27-65(104)105)94-73(112)57(26-63(82)102)93-70(109)52(17-18-120-8)89-78(117)61(36-122-33-44)96-68(107)40(5)81/h9-16,21-23,28-29,38-42,52-62,66,84-85,100-101H,17-20,24-27,30-37,81H2,1-8H3,(H2,82,102)(H2,83,106)(H,86,108)(H,87,116)(H,88,103)(H,89,117)(H,90,115)(H,91,111)(H,92,113)(H,93,109)(H,94,112)(H,95,118)(H,96,107)(H,97,110)(H,98,119)(H,99,114)(H,104,105)/t40-,41-,42+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-/m0/s1
Standard InChI Key: LIZZMLHRMQLYCK-YRXXNKGASA-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: 1787.15 | Molecular Weight (Monoisotopic): 1785.7136 | 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):