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ID: ALA291064
Max Phase: Preclinical
Molecular Formula: C9H13N5
Molecular Weight: 191.24
Molecule Type: Small molecule
Associated Items:
ID: ALA291064
Max Phase: Preclinical
Molecular Formula: C9H13N5
Molecular Weight: 191.24
Molecule Type: Small molecule
Associated Items:
Synonyms (2): 4-Methyl-Phenyl Biguanide | N-(4-Methylphenyl)Imidodicarbonimidic Diamide
Synonyms from Alternative Forms(2):
Canonical SMILES: Cc1ccc(NC(=N)N=C(N)N)cc1
Standard InChI: InChI=1S/C9H13N5/c1-6-2-4-7(5-3-6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
Standard InChI Key: ILEIGUXOYKZHRK-UHFFFAOYSA-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: 191.24 | Molecular Weight (Monoisotopic): 191.1171 | AlogP: 0.62 | #Rotatable Bonds: 1 |
Polar Surface Area: 100.28 | Molecular Species: BASE | HBA: 1 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 10.16 | CX LogP: 0.80 | CX LogD: -1.78 |
Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.39 | Np Likeness Score: -0.81 |
1. Dukat M, Choi YN, Teitler M, Du Pre A, Herrick-Davis K, Smith C, Glennon RA.. (2001) The binding of arylguanidines at 5-HT(3) serotonin receptors: a structure-affinity investigation., 11 (12): [PMID:11412989] [10.1016/s0960-894x(01)00291-8] |
2. Dukat M, Abdel-Rahman AA, Ismaiel AM, Ingher S, Teitler M, Gyermek L, Glennon RA.. (1996) Structure-activity relationships for the binding of arylpiperazines and arylbiguanides at 5-HT3 serotonin receptors., 39 (20): [PMID:8831767] [10.1021/jm9603936] |
3. PubChem BioAssay data set, |
4. Tonelli M, Espinoza S, Gainetdinov RR, Cichero E.. (2017) Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies., 127 [PMID:27823885] [10.1016/j.ejmech.2016.10.058] |
Source(2):