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ID: ALA1160282
Max Phase: Preclinical
Molecular Formula: C10H13N4O7P
Molecular Weight: 332.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](c2n[nH]c3cncnc23)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H13N4O7P/c15-8-5(2-20-22(17,18)19)21-10(9(8)16)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-16H,2H2,(H,13,14)(H2,17,18,19)/t5-,8-,9-,10+/m1/s1
Standard InChI Key: NDEAHYLKDSBDCS-KBHCAIDQSA-N
Associated Targets(non-human)
AMP deaminase 3 Activities
AMP deaminase 1 2 Activities
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Molecule Features
| 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 |
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: 332.21 | Molecular Weight (Monoisotopic): 332.0522 | AlogP: -1.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 170.91 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 0.14 | CX LogP: -2.52 | CX LogD: -5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: 0.68 |
References
| 1. Lindell SD, Moloney BA, Hewitt BD, Earnshaw CG, Dudfield PJ, Dancer JE.. (1999) The design and synthesis of inhibitors of adenosine 5'-monophosphate deaminase., 9 (14): [PMID:10450967] [10.1016/s0960-894x(99)00298-x] |
Source
Source(1):