ID: ALA4472883
Chembl Id: CHEMBL4472883
PubChem CID: 155535821
Max Phase: Preclinical
Molecular Formula: C24H28FN5O
Molecular Weight: 421.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(C1CCCCC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
Standard InChI: InChI=1S/C24H28FN5O/c25-20-9-7-18(8-10-20)21-17-30-14-11-22(27-24(30)26-21)28-12-4-13-29(16-15-28)23(31)19-5-2-1-3-6-19/h7-11,14,17,19H,1-6,12-13,15-16H2
Standard InChI Key: XQORONRWGPZGQX-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: 421.52 | Molecular Weight (Monoisotopic): 421.2278 | AlogP: 4.15 | #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: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.98 |
| 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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