ID: ALA540397
Max Phase: Preclinical
Molecular Formula: C11H12ClN3O
Molecular Weight: 202.24
Molecule Type: Small molecule
Associated Items:
Synonyms (2): Makaluvamine C | Makulavamine C
Synonyms from Alternative Forms(2):
Canonical SMILES: C[N+]1=C2C=C(N)C(=O)c3[nH]cc(c32)CC1.[Cl-]
Standard InChI: InChI=1S/C11H11N3O.ClH/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15;/h4-5H,2-3H2,1H3,(H2,12,13,15);1H
Standard InChI Key: XASNEYQFDOSNIH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 202.24 | Molecular Weight (Monoisotopic): 202.0975 | AlogP: 0.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: -3.90 | CX LogD: -3.90 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: 2.85 |
| 1. Badr JM, Shaala LA, Abou-Shoer MI, Tawfik MK, Habib AA.. (2008) Bioactive brominated metabolites from the Red Sea sponge Pseudoceratina arabica., 71 (8): [PMID:18598078] [10.1021/np8002113] |
| 2. Antunes EM, Beukes DR, Kelly M, Samaai T, Barrows LR, Marshall KM, Sincich C, Davies-Coleman MT.. (2004) Cytotoxic pyrroloiminoquinones from four new species of South African latrunculid sponges., 67 (8): [PMID:15332840] [10.1021/np034084b] |
| 3. 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] |
Source(1):
