ID: ALA1202792
Chembl Id: CHEMBL1202792
PubChem CID: 49860430
Max Phase: Preclinical
Molecular Formula: C9H15Cl2N7
Molecular Weight: 219.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\N=C(N)N)c1cccc(C(=N)N)n1.Cl.Cl
Standard InChI: InChI=1S/C9H13N7.2ClH/c1-5(15-16-9(12)13)6-3-2-4-7(14-6)8(10)11;;/h2-4H,1H3,(H3,10,11)(H4,12,13,16);2*1H/b15-5+;;
Standard InChI Key: UOLLCNHMKNZKLR-QFXPKLMUSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 219.25 | Molecular Weight (Monoisotopic): 219.1232 | AlogP: -0.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 139.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.61 | CX LogP: -1.18 | CX LogD: -2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.30 | Np Likeness Score: -0.37 |
| 1. Stanek J, Caravatti G, Frei J, Furet P, Mett H, Schneider P, Regenass U.. (1993) 4-Amidinoindan-1-one 2'-amidinohydrazone: a new potent and selective inhibitor of S-Adenosylmethionine decarboxylase., 36 (15): [PMID:8340919] [10.1021/jm00067a014] |
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