ID: ALA410395
Chembl Id: CHEMBL410395
PubChem CID: 16157950
Max Phase: Preclinical
Molecular Formula: C77H126N20O19
Molecular Weight: 1635.98
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=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](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C77H126N20O19/c1-38(2)33-49(56(81)102)85-58(104)46(27-30-53(78)99)87-64(110)71(9,10)93-62(108)50(34-39(3)4)86-59(105)47(28-31-54(79)100)88-66(112)73(13,14)96-70(116)77(21,22)97-69(115)76(19,20)92-61(107)48(29-32-55(80)101)89-65(111)72(11,12)94-63(109)51(35-40(5)6)90-67(113)74(15,16)95-68(114)75(17,18)91-57(103)41(7)83-60(106)52(84-42(8)98)36-43-37-82-45-26-24-23-25-44(43)45/h23-26,37-41,46-52,82H,27-36H2,1-22H3,(H2,78,99)(H2,79,100)(H2,80,101)(H2,81,102)(H,83,106)(H,84,98)(H,85,104)(H,86,105)(H,87,110)(H,88,112)(H,89,111)(H,90,113)(H,91,103)(H,92,107)(H,93,108)(H,94,109)(H,95,114)(H,96,116)(H,97,115)/t41-,46-,47-,48-,49-,50-,51-,52-/m0/s1
Standard InChI Key: RJCAJBLDQHMHBS-YALIKJMNSA-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: Protein | 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: 1635.98 | Molecular Weight (Monoisotopic): 1634.9508 | 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] |
Source(1):
