ID: ALA1235156
Max Phase: Preclinical
Molecular Formula: C10H4Br5NO
Molecular Weight: 553.67
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Pentabromopseudilin
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
Standard InChI: InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
Standard InChI Key: LXMNWKJHYOZUQL-UHFFFAOYSA-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: 553.67 | Molecular Weight (Monoisotopic): 548.6210 | AlogP: 6.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.25 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 5.48 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: 1.07 |
| 1. Fehér D, Barlow R, McAtee J, Hemscheidt TK.. (2010) Highly brominated antimicrobial metabolites from a marine Pseudoalteromonas sp., 73 (11): [PMID:20973551] [10.1021/np100506z] |
| 2. Preller M, Chinthalapudi K, Martin R, Knolker HJ, Manstein DJ.. (2011) Inhibition of Myosin ATPase activity by halogenated pseudilins: a structure-activity study., 54 (11): [PMID:21534527] [10.1021/jm200259f] |
| 3. Richter S,Martin R,Gutzeit HO,Knölker HJ. (2021) In vitro and in vivo effects of inhibitors on actin and myosin., 30 [PMID:33341499] [10.1016/j.bmc.2020.115928] |
Source(1):
