ID: ALA4540596
Chembl Id: CHEMBL4540596
PubChem CID: 155549799
Max Phase: Preclinical
Molecular Formula: C21H22FN5O
Molecular Weight: 379.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(C1CC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
Standard InChI: InChI=1S/C21H22FN5O/c22-17-6-4-15(5-7-17)18-14-27-11-8-19(24-21(27)23-18)25-9-1-10-26(13-12-25)20(28)16-2-3-16/h4-8,11,14,16H,1-3,9-10,12-13H2
Standard InChI Key: PDDZHEQPUNCIBB-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: 379.44 | Molecular Weight (Monoisotopic): 379.1808 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.43 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.17 |
| 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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