ID: ALA501483
Max Phase: Preclinical
Molecular Formula: C16H21BrN2
Molecular Weight: 321.26
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Dihydroflustramine C
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CC(C)(C)[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12
Standard InChI: InChI=1S/C16H21BrN2/c1-5-15(2,3)16-8-9-19(4)14(16)18-13-10-11(17)6-7-12(13)16/h5-7,10,14,18H,1,8-9H2,2-4H3/t14-,16+/m0/s1
Standard InChI Key: ZDNNGMSLBLTTQH-GOEBONIOSA-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 |
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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: 321.26 | Molecular Weight (Monoisotopic): 320.0888 | AlogP: 3.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 15.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.88 | CX LogP: 4.04 | CX LogD: 4.03 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 2.12 |
| 1. Peters L, König GM, Terlau H, Wright AD.. (2002) Four new bromotryptamine derivatives from the marine bryozoan Flustra foliacea., 65 (11): [PMID:12444689] [10.1021/np0105984] |
Source(1):
