ID: ALA4531652
Chembl Id: CHEMBL4531652
PubChem CID: 155546306
Max Phase: Preclinical
Molecular Formula: C20H22FN5O2S
Molecular Weight: 415.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=S(=O)(C1CC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
Standard InChI: InChI=1S/C20H22FN5O2S/c21-16-4-2-15(3-5-16)18-14-25-11-8-19(23-20(25)22-18)24-9-1-10-26(13-12-24)29(27,28)17-6-7-17/h2-5,8,11,14,17H,1,6-7,9-10,12-13H2
Standard InChI Key: NEKKUNGIOQTOBQ-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: 415.49 | Molecular Weight (Monoisotopic): 415.1478 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.81 | Molecular Species: NEUTRAL | HBA: 6 | 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: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -2.23 |
| 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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