ID: ALA2370240
Chembl Id: CHEMBL2370240
PubChem CID: 11829330
Max Phase: Preclinical
Molecular Formula: C76H126N18O19
Molecular Weight: 1595.95
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
Standard InChI: InChI=1S/C76H126N18O19/c1-39(2)33-46(38-95)81-57(101)47(27-30-53(77)97)83-63(107)70(9,10)89-60(104)50(34-40(3)4)82-58(102)48(28-31-54(78)98)84-65(109)72(13,14)92-69(113)76(21,22)93-68(112)75(19,20)88-59(103)49(29-32-55(79)99)85-64(108)71(11,12)90-61(105)51(35-41(5)6)86-66(110)73(15,16)91-67(111)74(17,18)87-56(100)42(7)80-62(106)52-36-44-25-23-24-26-45(44)37-94(52)43(8)96/h23-26,39-42,46-52,95H,27-38H2,1-22H3,(H2,77,97)(H2,78,98)(H2,79,99)(H,80,106)(H,81,101)(H,82,102)(H,83,107)(H,84,109)(H,85,108)(H,86,110)(H,87,100)(H,88,103)(H,89,104)(H,90,105)(H,91,111)(H,92,113)(H,93,112)/t42-,46-,47-,48-,49-,50-,51-,52-/m0/s1
Standard InChI Key: BJGBLSQEIYHVGL-CBSNUYFOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 1595.95 | Molecular Weight (Monoisotopic): 1594.9447 | 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. Nguyen HH, Imhof D, Kronen M, Schlegel B, Härtl A, Gräfe U, Gera L, Reissmann S.. (2002) Synthesis and biological evaluation of analogues of the peptaibol ampullosporin A., 45 (13): [PMID:12061880] [10.1021/jm0208018] |
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