ID: ALA4444174
Chembl Id: CHEMBL4444174
PubChem CID: 155517059
Max Phase: Preclinical
Molecular Formula: C23H22FN5OS
Molecular Weight: 435.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Cc1cccs1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
Standard InChI: InChI=1S/C23H22FN5OS/c24-18-6-4-17(5-7-18)20-16-29-11-8-21(26-23(29)25-20)27-9-2-10-28(13-12-27)22(30)15-19-3-1-14-31-19/h1,3-8,11,14,16H,2,9-10,12-13,15H2
Standard InChI Key: LQPWXLRMDCZBPO-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: 435.53 | Molecular Weight (Monoisotopic): 435.1529 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.74 | Molecular Species: NEUTRAL | HBA: 6 | 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: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -2.46 |
| 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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