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ID: ALA517453
Max Phase: Preclinical
Molecular Formula: C20H21BrN4O
Molecular Weight: 413.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+/-)-Gelliusine E
Synonyms from Alternative Forms(1):
Canonical SMILES: NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C20H21BrN4O/c21-11-1-3-13-17(10-24-19(13)7-11)16(9-23)20-14(5-6-22)15-8-12(26)2-4-18(15)25-20/h1-4,7-8,10,16,24-26H,5-6,9,22-23H2
Standard InChI Key: XDYZPDVYNZANQI-UHFFFAOYSA-N
Associated Targets(Human)
BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
TACR3 Tchem Neurokinin 3 receptor (1696 Activities)
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CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1509 Activities)
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Associated Targets(non-human)
Somatostatin receptor (3 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.32 | Molecular Weight (Monoisotopic): 412.0899 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.85 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.16 | CX Basic pKa: 10.20 | CX LogP: 1.93 | CX LogD: -1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: 0.77 |
References
| 1. Bifulco G, Bruno I, Riccio R, Lavayre J, Bourdy G.. (1995) Further brominated bis- and tris-indole alkaloids from the deep-water New Caledonian marine sponge Orina Sp., 58 (8): [PMID:7595591] [10.1021/np50122a017] |
Source
Source(1):