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ID: ALA465079
Max Phase: Preclinical
Molecular Formula: C22H18N4
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2,5-Bis(3-Indolylmethyl)Pyrazine
Synonyms from Alternative Forms(1):
Canonical SMILES: c1ccc2c(Cc3cnc(Cc4c[nH]c5ccccc45)cn3)c[nH]c2c1
Standard InChI: InChI=1S/C22H18N4/c1-3-7-21-19(5-1)15(11-25-21)9-17-13-24-18(14-23-17)10-16-12-26-22-8-4-2-6-20(16)22/h1-8,11-14,25-26H,9-10H2
Standard InChI Key: RHJXWEMDQPYNAJ-UHFFFAOYSA-N
Associated Targets(non-human)
Rhizomucor miehei 120 Activities
Candida albicans 78123 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Streptomyces viridochromogenes 58 Activities
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Molecule Features
| 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 |
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: 338.41 | Molecular Weight (Monoisotopic): 338.1531 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -0.13 |
References
| 1. Shaaban M, Maskey RP, Wagner-Döbler I, Laatsch H.. (2002) Pharacine, a natural p-cyclophane and other indole derivatives from Cytophaga sp. strain AM13.1., 65 (11): [PMID:12444694] [10.1021/np020019a] |
Source
Source(1):