ID: ALA276878
Chembl Id: CHEMBL276878
PubChem CID: 44267460
Max Phase: Preclinical
Molecular Formula: C14H13N5O3S
Molecular Weight: 331.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)Nc3ncc(C)s3)ccc2[nH]1
Standard InChI: InChI=1S/C14H13N5O3S/c1-7-6-15-13(23-7)18-11(20)8-3-4-9-10(5-8)17-12(16-9)19-14(21)22-2/h3-6H,1-2H3,(H,15,18,20)(H2,16,17,19,21)
Standard InChI Key: BUJUMOZEQSVGNK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 331.36 | Molecular Weight (Monoisotopic): 331.0739 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.04 | CX Basic pKa: 3.23 | CX LogP: 2.88 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.95 |
| 1. Kumar S, Seth M, Bhaduri AP, Visen PK, Misra A, Gupta S, Fatima N, Katiyar JC, Chatterjee RK, Sen AB.. (1984) Syntheses and anthelmintic activity of alkyl 5(6)-(substituted-carbamoyl)- and 5(6)-(disubstituted-carbamoyl)benzimidazole-2-carbamates and related compounds., 27 (8): [PMID:6540312] [10.1021/jm00374a025] |
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