ID: ALA382480
Chembl Id: CHEMBL382480
PubChem CID: 44407769
Max Phase: Preclinical
Molecular Formula: C18H18N6O2
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c2cc1OC
Standard InChI: InChI=1S/C18H18N6O2/c1-25-14-6-12-13(7-15(14)26-2)24-17(23-12)8-16-21-10-4-3-9(18(19)20)5-11(10)22-16/h3-7H,8H2,1-2H3,(H3,19,20)(H,21,22)(H,23,24)
Standard InChI Key: MWMUZGKHAYMNND-UHFFFAOYSA-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: 350.38 | Molecular Weight (Monoisotopic): 350.1491 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.69 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.57 | CX Basic pKa: 10.73 | CX LogP: 1.17 | CX LogD: -0.92 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: -0.66 |
| 1. Young WB, Sprengeler P, Shrader WD, Li Y, Rai R, Verner E, Jenkins T, Fatheree P, Kolesnikov A, Janc JW, Cregar L, Elrod K, Katz B.. (2006) Generation of potent coagulation protease inhibitors utilizing zinc-mediated chelation., 16 (3): [PMID:16257204] [10.1016/j.bmcl.2005.10.023] |
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