ID: ALA2332122
Max Phase: Preclinical
Molecular Formula: C22H21Br4N3O8
Molecular Weight: 775.04
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Fostularin 2
Synonyms from Alternative Forms(1):
Canonical SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC(O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2
Standard InChI: InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/t10-,15?,19+,22-/m1/s1
Standard InChI Key: WKUSHGVKGFQCSJ-VGDKHQHMSA-N
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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: 775.04 | Molecular Weight (Monoisotopic): 770.8062 | AlogP: 3.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 147.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: 1.61 |
| 1. Tran TD, Pham NB, Fechner G, Hooper JN, Quinn RJ.. (2013) Bromotyrosine alkaloids from the Australian marine sponge Pseudoceratina verrucosa., 76 (4): [PMID:23489291] [10.1021/np300648d] |
Source(1):
