ID: ALA440087
Chembl Id: CHEMBL440087
PubChem CID: 44267536
Max Phase: Preclinical
Molecular Formula: C14H18N4O3
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Standard InChI: InChI=1S/C14H18N4O3/c1-4-18(5-2)12(19)9-6-7-10-11(8-9)16-13(15-10)17-14(20)21-3/h6-8H,4-5H2,1-3H3,(H2,15,16,17,20)
Standard InChI Key: MJQSTMCCNSDWJA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 290.32 | Molecular Weight (Monoisotopic): 290.1379 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 3.46 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -1.68 |
| 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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