ID: ALA449905
Chembl Id: CHEMBL449905
Cas Number: 146555-78-4
PubChem CID: 4002
Max Phase: Preclinical
Molecular Formula: C11H11N3O
Molecular Weight: 201.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc2c3c1C(=O)C(N)=CC3=NCC2
Standard InChI: InChI=1S/C11H11N3O/c1-14-5-6-2-3-13-8-4-7(12)11(15)10(14)9(6)8/h4-5H,2-3,12H2,1H3
Standard InChI Key: RUIRYCQUTHWLMZ-UHFFFAOYSA-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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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 201.23 | Molecular Weight (Monoisotopic): 201.0902 | AlogP: 0.41 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 60.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.47 | CX LogP: -0.16 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: 2.05 |
| 1. Schmidt EW, Harper MK, Faulkner DJ.. (1995) Makaluvamines H-M and damirone C from the pohnpeian sponge Zyzzya fuliginosa., 58 (12): [PMID:8691207] [10.1021/np50126a008] |
| 2. Fu X, Ng PL, Schmitz FJ, Hossain MB, van der Helm D, Kelly-Borges M.. (1996) Makaluvic acids A and B: novel alkaloids from the marine sponge Zyzzya fuliginosus., 59 (11): [PMID:8946754] [10.1021/np9604947] |
| 3. Chang LC, Otero-Quintero S, Hooper JN, Bewley CA.. (2002) Batzelline D and isobatzelline E from the indopacific sponge Zyzzya fuliginosa., 65 (5): [PMID:12027767] [10.1021/np010581l] |
| 4. Davis RA, Buchanan MS, Duffy S, Avery VM, Charman SA, Charman WN, White KL, Shackleford DM, Edstein MD, Andrews KT, Camp D, Quinn RJ.. (2012) Antimalarial activity of pyrroloiminoquinones from the Australian marine sponge Zyzzya sp., 55 (12): [PMID:22686608] [10.1021/jm3002795] |
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