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ID: ALA167255
Max Phase: Preclinical
Molecular Formula: C20H16N4O2
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc2oc(/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1
Standard InChI: InChI=1S/C20H16N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10H,(H3,21,22)(H3,23,24)/b4-3+
Standard InChI Key: MBFLUZMECMTQLU-ONEGZZNKSA-N
Associated Targets(Human)
Plasma (7708 Activities)
Associated Targets(non-human)
gag-pol Moloney murine leukaemia virus Pol protein (89 Activities)
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Bacillus anthracis (2936 Activities)
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Glandular kallikrein (81 Activities)
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F2 Thrombin (1630 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: 344.37 | Molecular Weight (Monoisotopic): 344.1273 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.02 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.41 | CX LogP: 2.31 | CX LogD: -2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 0.08 |
References
| 1. Clercq ED, Dann O.. (1980) Diaryl amidine derivatives as oncornaviral DNA polymerase inhibitors., 23 (7): [PMID:6157024] [10.1021/jm00181a016] |
| 2. Panchal RG, Ulrich RL, Lane D, Butler MM, Houseweart C, Opperman T, Williams JD, Peet NP, Moir DT, Nguyen T, Gussio R, Bowlin T, Bavari S.. (2009) Novel broad-spectrum bis-(imidazolinylindole) derivatives with potent antibacterial activities against antibiotic-resistant strains., 53 (10): [PMID:19635954] [10.1128/aac.01709-08] |
| 3. Tidwell RR, Geratz JD, Dann O, Volz G, Zeh D, Loewe H.. (1978) Diarylamidine derivatives with one or both of the aryl moieties consisting of an indole or indole-like ring. Inhibitors of arginine-specific esteroproteases., 21 (7): [PMID:671460] [10.1021/jm00205a005] |
Source
Source(1):