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ID: ALA1315516
Max Phase: Preclinical
Molecular Formula: C9H15N5O3
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
ID: ALA1315516
Max Phase: Preclinical
Molecular Formula: C9H15N5O3
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1
Standard InChI: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m0/s1
Standard InChI Key: FNKQXYHWGSIFBK-FKZODXBYSA-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 |
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Molecular Weight: 241.25 | Molecular Weight (Monoisotopic): 241.1175 | AlogP: -1.70 | #Rotatable Bonds: 2 |
Polar Surface Area: 136.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.82 | CX Basic pKa: | CX LogP: -2.32 | CX LogD: -2.44 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.36 | Np Likeness Score: 1.12 |
1. PubChem BioAssay data set, |
Source(1):