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ID: ALA352718
Max Phase: Preclinical
Molecular Formula: C16H14N4S
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(-c2csc3ccc(C(=N)N)cc23)cc1
Standard InChI: InChI=1S/C16H14N4S/c17-15(18)10-3-1-9(2-4-10)13-8-21-14-6-5-11(16(19)20)7-12(13)14/h1-8H,(H3,17,18)(H3,19,20)
Standard InChI Key: VMWWDHLPNAKRQW-UHFFFAOYSA-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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F2 Thrombin (1630 Activities)
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Glandular kallikrein (81 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: 294.38 | Molecular Weight (Monoisotopic): 294.0939 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.74 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.58 | CX LogP: 2.34 | CX LogD: -2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -0.70 |
References
| 1. Clercq ED, Dann O.. (1980) Diaryl amidine derivatives as oncornaviral DNA polymerase inhibitors., 23 (7): [PMID:6157024] [10.1021/jm00181a016] |
| 2. 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):