ID: ALA4526467
Chembl Id: CHEMBL4526467
PubChem CID: 155544160
Max Phase: Preclinical
Molecular Formula: C20H23FN6O
Molecular Weight: 382.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)C(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
Standard InChI: InChI=1S/C20H23FN6O/c1-24(2)20(28)26-10-3-9-25(12-13-26)18-8-11-27-14-17(22-19(27)23-18)15-4-6-16(21)7-5-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3
Standard InChI Key: TUNINTCCMVDODB-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: 382.44 | Molecular Weight (Monoisotopic): 382.1917 | AlogP: 2.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.43 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -2.22 |
| 1. Mantipally M, Gangireddy MR, Gundla R, Badavath VN, Mandha SR, Maddipati VC.. (2019) Rational design, molecular docking and synthesis of novel homopiperazine linked imidazo[1,2-a]pyrimidine derivatives as potent cytotoxic and antimicrobial agents., 29 (16): [PMID:31239178] [10.1016/j.bmcl.2019.06.031] |
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