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ID: ALA4557538
Max Phase: Preclinical
Molecular Formula: C18H21ClN6O
Molecular Weight: 372.86
Molecule Type: Unknown
Associated Items:
ID: ALA4557538
Max Phase: Preclinical
Molecular Formula: C18H21ClN6O
Molecular Weight: 372.86
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1
Standard InChI: InChI=1S/C18H21ClN6O/c1-10-7-11(2)22-17(26)13(10)8-20-15-14-16(24-18(19)23-15)25(9-21-14)12-5-3-4-6-12/h7,9,12H,3-6,8H2,1-2H3,(H,22,26)(H,20,23,24)
Standard InChI Key: VMSREYOIYAEIBH-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 372.86 | Molecular Weight (Monoisotopic): 372.1465 | AlogP: 3.51 | #Rotatable Bonds: 4 |
Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.64 | CX Basic pKa: 1.81 | CX LogP: 2.35 | CX LogD: 2.35 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.06 |
1. Zhang Q, Hu X, Wan G, Wang J, Li L, Wu X, Liu Z, Yu L.. (2019) Discovery of 3-(((9H-purin-6-yl)amino)methyl)-4,6-dimethylpyridin-2(1H)-one derivatives as novel tubulin polymerization inhibitors for treatment of cancer., 184 [PMID:31610375] [10.1016/j.ejmech.2019.111728] |
Source(1):