ID: ALA4744154
PubChem CID: 162646641
Max Phase: Preclinical
Molecular Formula: C80H128N20O19
Molecular Weight: 1674.03
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
Standard InChI: InChI=1S/C80H128N20O19/c1-14-46(8)63-74(116)87-43-61(104)89-57(41-62(105)106)72(114)94-56(71(113)92-53(65(81)107)39-50-29-22-21-23-30-50)40-60(103)84-35-27-24-31-51(68(110)97-63)90-67(109)52(32-28-36-85-78(82)83)91-69(111)54(37-44(4)5)93-70(112)55(38-45(6)7)95-77(119)80(13)34-26-20-18-17-19-25-33-79(12,99-49(11)101)76(118)96-58(42-86-59(102)16-3)73(115)98-64(47(9)15-2)75(117)88-48(10)66(108)100-80/h16-18,21-23,29-30,44-48,51-58,63-64H,3,14-15,19-20,24-28,31-43H2,1-2,4-13H3,(H2,81,107)(H,84,103)(H,86,102)(H,87,116)(H,88,117)(H,89,104)(H,90,109)(H,91,111)(H,92,113)(H,93,112)(H,94,114)(H,95,119)(H,96,118)(H,97,110)(H,98,115)(H,99,101)(H,100,108)(H,105,106)(H4,82,83,85)/b18-17+/t46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58?,63-,64-,79-,80-/m0/s1
Standard InChI Key: XZFJBHKCMVRRBX-NHDDOYCYSA-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: 1674.03 | Molecular Weight (Monoisotopic): 1672.9665 | 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. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP. (2018) Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins., 61 (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010] |
Source(1):