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XL-019
ID: ALA3545328
Max Phase: Phase
Molecular Formula: C25H28N6O2
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
ID: ALA3545328
Max Phase: Phase
Molecular Formula: C25H28N6O2
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Synonyms (2): Xl-019 | XL019
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
Standard InChI: InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)
Standard InChI Key: ISOCDPQFIXDIMS-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: 444.54 | Molecular Weight (Monoisotopic): 444.2274 | AlogP: 3.41 | #Rotatable Bonds: 6 |
Polar Surface Area: 91.41 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.09 | CX Basic pKa: 9.46 | CX LogP: 3.45 | CX LogD: 1.42 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.47 |
1. Unpublished dataset, |
2. Klaeger S, Heinzlmeir S and Wilhelm M et al. (2017) The target landscape of clinical kinase drugs., 358 (6367): [PMID:29191878] [10.1126/science.aan4368] |
Source(2):