ID: ALA1522731
Chembl Id: CHEMBL1522731
PubChem CID: 24817141
Max Phase: Preclinical
Molecular Formula: C19H22FN5O2
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
Standard InChI: InChI=1S/C19H22FN5O2/c1-24(13-16-11-21-5-6-22-16)18(26)10-17-19(27)23-7-8-25(17)12-14-3-2-4-15(20)9-14/h2-6,9,11,17H,7-8,10,12-13H2,1H3,(H,23,27)
Standard InChI Key: QGNFZFUTGWYFKP-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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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| Molecular Weight: 371.42 | Molecular Weight (Monoisotopic): 371.1758 | AlogP: 0.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: 5.74 | CX LogP: -0.28 | CX LogD: -0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -2.06 |
| 1. PubChem BioAssay data set, |
Source(1):
