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ID: ALA560502
Max Phase: Preclinical
Molecular Formula: C26H28N6O3
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): BAL-17662
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
Standard InChI: InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
Standard InChI Key: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Associated Targets(Human)
DHFR Tclin Dihydrofolate reductase (3072 Activities)
Associated Targets(non-human)
Bacillus anthracis (2936 Activities)
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Bacillus cereus (7522 Activities)
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Dhfr Dihydrofolate reductase (2343 Activities)
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Staphylococcus aureus (210822 Activities)
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Yersinia pestis (750 Activities)
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Brucella abortus (80 Activities)
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folA Dihydrofolate reductase (367 Activities)
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Enterococcus faecalis (29875 Activities)
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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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Properties
| Molecular Weight: 472.55 | Molecular Weight (Monoisotopic): 472.2223 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 7.16 | CX LogP: 4.15 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 0.17 |
References
| 1. Barrow EW, Dreier J, Reinelt S, Bourne PC, Barrow WW.. (2007) In vitro efficacy of new antifolates against trimethoprim-resistant Bacillus anthracis., 51 (12): [PMID:17875993] [10.1128/aac.00628-07] |
| 2. Bourne CR, Barrow EW, Bunce RA, Bourne PC, Berlin KD, Barrow WW.. (2010) Inhibition of antibiotic-resistant Staphylococcus aureus by the broad-spectrum dihydrofolate reductase inhibitor RAB1., 54 (9): [PMID:20606069] [10.1128/aac.00361-10] |
Source
Source(1):