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Name |
Solitumine B
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Molecular Formula | C20H25N3O4 | |
IUPAC Name* |
(2S)-2-amino-5-[[2-(2-methylbut-3-en-2-yl)-4-oxo-1H-quinolin-3-yl]methylamino]-5-oxopentanoic acid
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SMILES |
CC(C)(C=C)C1=C(C(=O)C2=CC=CC=C2N1)CNC(=O)CC[C@@H](C(=O)O)N
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InChI |
InChI=1S/C20H25N3O4/c1-4-20(2,3)18-13(11-22-16(24)10-9-14(21)19(26)27)17(25)12-7-5-6-8-15(12)23-18/h4-8,14H,1,9-11,21H2,2-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-/m0/s1
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InChIKey |
FUQBTAHOMZQIEP-AWEZNQCLSA-N
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Synonyms |
Solitumine B; CHEMBL4534871
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CAS | NA | |
PubChem CID | 155549251 | |
ChEMBL ID | CHEMBL4534871 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 371.4 | ALogp: | -0.1 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 122.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 27 | QED Weighted: | 0.53 |
Caco-2 Permeability: | -5.34 | MDCK Permeability: | 0.00001910 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.04 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.143 | Plasma Protein Binding (PPB): | 65.26% |
Volume Distribution (VD): | 0.568 | Fu: | 53.11% |
CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.082 |
CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.421 |
CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.35 |
CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.064 |
Clearance (CL): | 2.569 | Half-life (T1/2): | 0.654 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.127 |
Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.516 | Maximum Recommended Daily Dose: | 0.023 |
Skin Sensitization: | 0.172 | Carcinogencity: | 0.024 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
Respiratory Toxicity: | 0.944 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004232 | 0.778 | D05EJG | 0.353 | ||||
ENC004234 | 0.655 | D0E3SH | 0.298 | ||||
ENC004235 | 0.537 | D0W7WC | 0.291 | ||||
ENC004236 | 0.537 | D0BV3J | 0.284 | ||||
ENC004239 | 0.480 | D00DZN | 0.279 | ||||
ENC004927 | 0.456 | D0H5MB | 0.277 | ||||
ENC002214 | 0.444 | D0R1CR | 0.277 | ||||
ENC002899 | 0.444 | D0RA5Q | 0.269 | ||||
ENC002631 | 0.433 | D01KKQ | 0.268 | ||||
ENC004439 | 0.410 | D0Z5EM | 0.264 |