Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3228315
Max Phase: Preclinical
Molecular Formula: C22H23N5O6
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
ID: ALA3228315
Max Phase: Preclinical
Molecular Formula: C22H23N5O6
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
Standard InChI: InChI=1S/C22H23N5O6/c1-11-13(4-7-15-18(11)20(31)27-22(23)26-15)10-24-14-5-2-12(3-6-14)19(30)25-16(21(32)33)8-9-17(28)29/h2-7,16,24H,8-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)
Standard InChI Key: IRHZKENEQYFGGC-UHFFFAOYSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 453.46 | Molecular Weight (Monoisotopic): 453.1648 | AlogP: 1.89 | #Rotatable Bonds: 9 |
Polar Surface Area: 187.76 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.32 | CX Basic pKa: 2.63 | CX LogP: 1.46 | CX LogD: -4.49 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.48 |
1. Chen BK, Horváth C, Bertino JR.. (1979) Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines., 22 (5): [PMID:110930] [10.1021/jm00191a005] |
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