ID: ALA507859
Max Phase: Preclinical
Molecular Formula: C45H67N7O10
Molecular Weight: 866.07
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Anabaenopeptin T
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
Standard InChI: InChI=1S/C45H67N7O10/c1-8-27(5)37-41(57)46-25-11-10-12-33(48-45(62)51-38(44(60)61)28(6)9-2)39(55)49-36(26(3)4)42(58)47-34(23-17-29-13-19-31(53)20-14-29)43(59)52(7)35(40(56)50-37)24-18-30-15-21-32(54)22-16-30/h13-16,19-22,26-28,33-38,53-54H,8-12,17-18,23-25H2,1-7H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,60,61)(H2,48,51,62)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
Standard InChI Key: VYPFYBBXIZBMND-KUIUNYDASA-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: Yes | 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: 866.07 | Molecular Weight (Monoisotopic): 865.4949 | AlogP: 3.11 | #Rotatable Bonds: 14 |
| Polar Surface Area: 255.60 | Molecular Species: ACID | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.13 | Np Likeness Score: 0.66 |
| 1. Itou Y, Suzuki S, Ishida K, Murakami M.. (1999) Anabaenopeptins G and H, potent carboxypeptidase A inhibitors from the cyanobacterium Oscillatoria agardhii (NIES-595)., 9 (9): [PMID:10340607] [10.1016/s0960-894x(99)00191-2] |
| 2. 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] |
| 3. Harms H,Kurita KL,Pan L,Wahome PG,He H,Kinghorn AD,Carter GT,Linington RG. (2016) Discovery of anabaenopeptin 679 from freshwater algal bloom material: Insights into the structure-activity relationship of anabaenopeptin protease inhibitors., 26 (20.0): [PMID:27641470] [10.1016/j.bmcl.2016.09.008] |
Source(1):
