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ID: ALA225756
Max Phase: Preclinical
Molecular Formula: C19H23N5O7
Molecular Weight: 433.42
Molecule Type: Small molecule
Associated Items:
ID: ALA225756
Max Phase: Preclinical
Molecular Formula: C19H23N5O7
Molecular Weight: 433.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc(OC)c1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H23N5O7/c1-29-11-3-9(26)4-12(30-2)10(11)5-20-17-14-18(22-7-21-17)24(8-23-14)19-16(28)15(27)13(6-25)31-19/h3-4,7-8,13,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
Standard InChI Key: DPHJJDGGKSKXFR-NVQRDWNXSA-N
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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: 433.42 | Molecular Weight (Monoisotopic): 433.1597 | AlogP: -0.23 | #Rotatable Bonds: 7 |
Polar Surface Area: 164.24 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.41 | CX Basic pKa: 4.69 | CX LogP: -0.68 | CX LogD: -0.69 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 0.75 |
1. Dolezal K, Popa I, Hauserová E, Spíchal L, Chakrabarty K, Novák O, Krystof V, Voller J, Holub J, Strnad M.. (2007) Preparation, biological activity and endogenous occurrence of N6-benzyladenosines., 15 (11): [PMID:17418578] [10.1016/j.bmc.2007.03.038] |
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