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SID24806499
ID: ALA1309011
Chembl Id: CHEMBL1309011
PubChem CID: 893361
Max Phase: Preclinical
Molecular Formula: C17H18N4O2
Molecular Weight: 310.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1
Standard InChI: InChI=1S/C17H18N4O2/c1-11-18-15-10-13(7-8-16(15)21(11)2)20-17(22)19-12-5-4-6-14(9-12)23-3/h4-10H,1-3H3,(H2,19,20,22)
Standard InChI Key: ZZZNVZMIBLYSAK-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 310.36 | Molecular Weight (Monoisotopic): 310.1430 | AlogP: 3.53 | #Rotatable Bonds: 3 |
Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.22 | CX Basic pKa: 5.89 | CX LogP: 2.59 | CX LogD: 2.58 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.86 |
References
1. PubChem BioAssay data set, |