ID: ALA1909413
Chembl Id: CHEMBL1909413
PubChem CID: 57399804
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-610251-B | SB-610251B | SB-610251-B|CHEMBL1909413|SB-610251B
Canonical SMILES: Cl.Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
Standard InChI: InChI=1S/C20H15N3O.ClH/c24-17-8-4-7-16(13-17)19-18(14-9-11-21-12-10-14)22-20(23-19)15-5-2-1-3-6-15;/h1-13,24H,(H,22,23);1H
Standard InChI Key: IBPFBGKKYDZPON-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.56 | CX Basic pKa: 5.17 | CX LogP: 3.96 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.58 |
| 1. Compounds: GSK PKIS; Assays: Nanosyn kinase panel, [10.6019/CHEMBL1961873] |
| 2. Compounds: GSK PKIS; Assays: UNC Frye lab, [10.6019/CHEMBL2007661] |
| 3. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, |
Source(1):
