ID: ALA1909376
Chembl Id: CHEMBL1909376
PubChem CID: 57401573
Max Phase: Preclinical
Molecular Formula: C15H19ClN8O2
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-759335-B | SB-759335B | SB-759335-B|CHEMBL1909376|SB-759335B
Canonical SMILES: CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21.Cl
Standard InChI: InChI=1S/C15H18N8O2.ClH/c1-2-23-12-9(15(24)22-5-3-17-4-6-22)7-18-8-10(12)19-14(23)11-13(16)21-25-20-11;/h7-8,17H,2-6H2,1H3,(H2,16,21);1H
Standard InChI Key: KLJXDQVVVCKVLJ-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: 342.36 | Molecular Weight (Monoisotopic): 342.1553 | AlogP: 0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 127.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.54 | CX Basic pKa: 7.82 | CX LogP: -0.85 | CX LogD: -1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.45 |
| 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):
