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ID: ALA4160862
Max Phase: Preclinical
Molecular Formula: C11H11N3O3S
Molecular Weight: 265.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1C2=C(NCC[S+]2[O-])C(=O)c2[nH]cc(CO)c21
Standard InChI: InChI=1S/C11H11N3O3S/c12-7-6-5(4-15)3-14-8(6)10(16)9-11(7)18(17)2-1-13-9/h3,12-15H,1-2,4H2
Standard InChI Key: RQAPBWNHRFMWDN-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 426 Activities
Serine/threonine-protein kinase B-raf 11587 Activities
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COLO 205 50209 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase RAF 4169 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: 265.29 | Molecular Weight (Monoisotopic): 265.0521 | AlogP: -0.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 112.03 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 8.79 | CX LogP: -2.48 | CX LogD: -3.89 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 1.22 |
References
| 1. Yan P, Ritt DA, Zlotkowski K, Bokesch HR, Reinhold WC, Schneekloth JS, Morrison DK, Gustafson KR.. (2018) Macrophilones from the Marine Hydroid Macrorhynchia philippina Can Inhibit ERK Cascade Signaling., 81 (7): [PMID:29979591] [10.1021/acs.jnatprod.8b00343] |
Source
Source(1):