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ID: ALA212314
Max Phase: Preclinical
Molecular Formula: C14H10BrClN2O2S3
Molecular Weight: 449.80
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): AW-00430
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1
Standard InChI: InChI=1S/C14H10BrClN2O2S3/c1-8-17-12(7-21-8)13-4-5-14(22-13)23(19,20)18-11-3-2-9(15)6-10(11)16/h2-7,18H,1H3
Standard InChI Key: AMNKYHFERGWVCB-UHFFFAOYSA-N
Associated Targets(Human)
Relaxin receptor 1 6345 Activities
Beta-glucocerebrosidase 14647 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Prion protein 409 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Leishmania donovani 89745 Activities
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Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Saccharomyces cerevisiae 19171 Activities
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Calpain 2 1172 Activities
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Nonstructural protein 1 33327 Activities
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Streptokinase A 5805 Activities
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T-complex protein 1 subunit beta 5007 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: 449.80 | Molecular Weight (Monoisotopic): 447.8776 | AlogP: 5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.55 | CX Basic pKa: 2.25 | CX LogP: 4.59 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -2.46 |
References
| 1. Delfín DA, Bhattacharjee AK, Yakovich AJ, Werbovetz KA.. (2006) Activity of and initial mechanistic studies on a novel antileishmanial agent identified through in silico pharmacophore development and database searching., 49 (14): [PMID:16821779] [10.1021/jm060156v] |
| 2. PubChem BioAssay data set, |
Source
Source(2):