Phosphoric acid monohydroxycarbamoylmethyl ester
ID: ALA371668
Cas Number: 51528-59-7
PubChem CID: 4797
Max Phase: Preclinical
Molecular Formula: C2H6NO6P
Molecular Weight: 171.04
Molecule Type: Small molecule
Associated Items:
ID: ALA371668
Cas Number: 51528-59-7
PubChem CID: 4797
Max Phase: Preclinical
Molecular Formula: C2H6NO6P
Molecular Weight: 171.04
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: O=C(COP(=O)(O)O)NO
Standard InChI: InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
Standard InChI Key: BAXHHWZKQZIJID-UHFFFAOYSA-N
Molfile:
RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 0.2771 0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 2.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 1.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -1.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -1.1593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 5 2 0 2 6 1 0 3 4 1 0 6 10 1 0 7 10 2 0 8 10 1 0 9 10 1 0 M END
Natural Product: No | 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: 171.04 | Molecular Weight (Monoisotopic): 170.9933 | AlogP: -1.40 | #Rotatable Bonds: 3 |
Polar Surface Area: 116.09 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 1.32 | CX Basic pKa: ┄ | CX LogP: -1.97 | CX LogD: -5.44 |
Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.24 | Np Likeness Score: 0.53 |
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5. Yep A, Sorenson RJ, Wilson MR, Showalter HD, Larsen SD, Keller PR, Woodard RW.. (2011) Enediol mimics as inhibitors of the D-arabinose 5-phosphate isomerase (KdsD) from Francisella tularensis., 21 (9): [PMID:21236668] [10.1016/j.bmcl.2010.12.066] |
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