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ID: ALA1270837
Max Phase: Preclinical
Molecular Formula: C22H22N4O
Molecular Weight: 358.45
Molecule Type: Small molecule
Associated Items:
ID: ALA1270837
Max Phase: Preclinical
Molecular Formula: C22H22N4O
Molecular Weight: 358.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
Standard InChI: InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
Standard InChI Key: DATCFVVEPPDLRQ-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: 358.45 | Molecular Weight (Monoisotopic): 358.1794 | AlogP: 3.78 | #Rotatable Bonds: 3 |
Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.29 | CX LogP: 4.14 | CX LogD: 3.89 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.38 |
1. Beierlein JM, Karri NG, Anderson AC.. (2010) Targeted mutations of Bacillus anthracis dihydrofolate reductase condense complex structure−activity relationships., 53 (20): [PMID:20882962] [10.1021/jm100727t] |
2. G-Dayanandan N, Paulsen JL, Viswanathan K, Keshipeddy S, Lombardo MN, Zhou W, Lamb KM, Sochia AE, Alverson JB, Priestley ND, Wright DL, Anderson AC.. (2014) Propargyl-linked antifolates are dual inhibitors of Candida albicans and Candida glabrata., 57 (6): [PMID:24568657] [10.1021/jm401916j] |
3. (2014) Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase, |
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