ID: ALA1909412
Chembl Id: CHEMBL1909412
PubChem CID: 57399803
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N4O
Molecular Weight: 376.85
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-476429-A | SB-476429A | SB-476429-A|CHEMBL1909412|SB-476429A
Canonical SMILES: Cl.NCc1ccc(-c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
Standard InChI: InChI=1S/C21H17ClN4O.ClH/c22-17-6-5-16(11-18(17)27)20-19(14-7-9-24-10-8-14)25-21(26-20)15-3-1-13(12-23)2-4-15;/h1-11,27H,12,23H2,(H,25,26);1H
Standard InChI Key: QTHDVKCBIJCECK-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: 376.85 | Molecular Weight (Monoisotopic): 376.1091 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.82 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.54 | CX Basic pKa: 9.22 | CX LogP: 2.73 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.71 |
| 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):
