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ID: ALA167605
Max Phase: Preclinical
Molecular Formula: C18H17N5
Molecular Weight: 303.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(/C=C/c2cc3ccc(C(=N)N)cc3[nH]2)cc1
Standard InChI: InChI=1S/C18H17N5/c19-17(20)12-4-1-11(2-5-12)3-8-15-9-13-6-7-14(18(21)22)10-16(13)23-15/h1-10,23H,(H3,19,20)(H3,21,22)/b8-3+
Standard InChI Key: ZGFPRKOKGDLAKC-FPYGCLRLSA-N
Associated Targets(non-human)
gag-pol Moloney murine leukaemia virus Pol protein (89 Activities)
Bacillus anthracis (2936 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 303.37 | Molecular Weight (Monoisotopic): 303.1484 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.53 | Molecular Species: BASE | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.69 | CX LogP: 2.17 | CX LogD: -2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.02 |
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] |
Source
Source(1):