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ALEXIDINE
ID: ALA1195210
Max Phase: Phase
Molecular Formula: C26H56N10
Molecular Weight: 508.80
Molecule Type: Small molecule
Associated Items:
ID: ALA1195210
Max Phase: Phase
Molecular Formula: C26H56N10
Molecular Weight: 508.80
Molecule Type: Small molecule
Associated Items:
Synonyms (5): Bisguadine | COMPOUND 904 | STERWIN 904 | WIN 21,904 | WIN-21904
Synonyms from Alternative Forms(5):
Canonical SMILES: CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Standard InChI: InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
Standard InChI Key: LFVVNPBBFUSSHL-UHFFFAOYSA-N
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Natural Product: Yes | 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: 508.80 | Molecular Weight (Monoisotopic): 508.4689 | AlogP: 4.26 | #Rotatable Bonds: 19 |
Polar Surface Area: 167.58 | Molecular Species: BASE | HBA: 4 | HBD: 10 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 12.20 | CX LogP: 5.53 | CX LogD: -3.60 |
Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.07 | Np Likeness Score: 0.24 |
1. Fraud S, Campigotto AJ, Chen Z, Poole K.. (2008) MexCD-OprJ multidrug efflux system of Pseudomonas aeruginosa: involvement in chlorhexidine resistance and induction by membrane-damaging agents dependent upon the AlgU stress response sigma factor., 52 (12): [PMID:18838593] [10.1128/aac.01072-08] |
2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
3. Warner VD, Lynch DM, Kim KH, Grunewald GL.. (1979) Quantitative structure-activity relationships for biguanides, carbamimidates, and bisbiguanides as inhibitors of Streptococcus mutans No. 6715., 22 (4): [PMID:430476] [10.1021/jm00190a006] |
4. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
6. Gebauer L, Jensen O, Brockmöller J, Dücker C.. (2022) Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2., 65 (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075] |
7. Grytsai O, Myrgorodska I, Rocchi S, Ronco C, Benhida R.. (2021) Biguanides drugs: Past success stories and promising future for drug discovery., 224 [PMID:34364161] [10.1016/j.ejmech.2021.113726] |
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