ID: ALA447100
Max Phase: Preclinical
Molecular Formula: C42H62N10O9
Molecular Weight: 851.02
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Anabaenopeptin E
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C1=O
Standard InChI: InChI=1S/C42H62N10O9/c1-25(2)34-39(58)52(5)33(21-18-27-16-19-29(53)20-17-27)38(57)51(4)26(3)35(54)47-32(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)50-34)48-42(61)49-31(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,54)(H,50,56)(H,59,60)(H4,43,44,46)(H2,48,49,61)/t26-,30+,31-,32-,33-,34-/m0/s1
Standard InChI Key: BFLURJDTSAXPNZ-NCUXDPMLSA-N
| 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: Small molecule | 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: 851.02 | Molecular Weight (Monoisotopic): 850.4701 | AlogP: 0.55 | #Rotatable Bonds: 13 |
| Polar Surface Area: 288.48 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 11.83 | CX LogP: -0.83 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 61 | QED Weighted: 0.08 | Np Likeness Score: 0.73 |
| 1. Murakami M, Suzuki S, Itou Y, Kodani S, Ishida K.. (2000) New anabaenopeptins, potent carboxypeptidase-A inhibitors from the cyanobacterium Aphanizomenon flos-aquae., 63 (9): [PMID:11000037] [10.1021/np000120k] |
Source(1):
