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ID: ALA3350060
Max Phase: Preclinical
Molecular Formula: C20H23N5O4
Molecular Weight: 397.44
Molecule Type: Small molecule
Associated Items:
ID: ALA3350060
Max Phase: Preclinical
Molecular Formula: C20H23N5O4
Molecular Weight: 397.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,9-10,13-14,16-17,20,26-28H,3,5,7-8H2,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1
Standard InChI Key: DXHLGWYQWDVEAA-UEXBNONGSA-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: 397.44 | Molecular Weight (Monoisotopic): 397.1750 | AlogP: 0.93 | #Rotatable Bonds: 4 |
Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.45 | CX Basic pKa: 3.69 | CX LogP: 0.92 | CX LogD: 0.92 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 0.46 |
1. Trivedi BK, Blankley CJ, Bristol JA, Hamilton HW, Patt WC, Kramer WJ, Johnson SA, Bruns RF, Cohen DM, Ryan MJ.. (1991) N6-substituted adenosine receptor agonists: potential antihypertensive agents., 34 (3): [PMID:2002448] [10.1021/jm00107a025] |
2. Aronov AM, Verlinde CL, Hol WG, Gelb MH.. (1998) Selective tight binding inhibitors of trypanosomal glyceraldehyde-3-phosphate dehydrogenase via structure-based drug design., 41 (24): [PMID:9822549] [10.1021/jm9802620] |
Source(1):