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ID: ALA185802
Max Phase: Preclinical
Molecular Formula: C8H9Cl2N5
Molecular Weight: 246.10
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-(2,3-Dichlorophenyl)Imidodicarbonimidic Diamide
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(N)NC(=N)Nc1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C8H9Cl2N5/c9-4-2-1-3-5(6(4)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)
Standard InChI Key: VBICEVQOHHQRLY-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
Integrin alpha-V/beta-3 2708 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: 246.10 | Molecular Weight (Monoisotopic): 245.0235 | AlogP: 1.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.78 | Molecular Species: BASE | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 1.93 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.39 | Np Likeness Score: -0.99 |
References
| 1. Markowitz J, Chen I, Gitti R, Baldisseri DM, Pan Y, Udan R, Carrier F, MacKerell AD, Weber DJ.. (2004) Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction., 47 (21): [PMID:15456252] [10.1021/jm0497038] |
| 2. Zhou Y, Peng H, Ji Q, Qi J, Zhu Z, Yang C.. (2006) Discovery of small molecule inhibitors of integrin alphavbeta3 through structure-based virtual screening., 16 (22): [PMID:16982193] [10.1016/j.bmcl.2006.08.061] |
| 3. Huang TL, Mayence A, Vanden Eynde JJ.. (2014) Some non-conventional biomolecular targets for diamidines. A short survey., 22 (7): [PMID:24630693] [10.1016/j.bmc.2014.02.049] |
Source
Source(1):