ID: ALA11500
Chembl Id: CHEMBL11500
PubChem CID: 44267430
Max Phase: Preclinical
Molecular Formula: C13H13N5O3S
Molecular Weight: 319.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)NC3NC=CS3)ccc2[nH]1
Standard InChI: InChI=1S/C13H13N5O3S/c1-21-13(20)18-11-15-8-3-2-7(6-9(8)16-11)10(19)17-12-14-4-5-22-12/h2-6,12,14H,1H3,(H,17,19)(H2,15,16,18,20)
Standard InChI Key: GJCDRBLIOPDYCX-UHFFFAOYSA-N
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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: 319.35 | Molecular Weight (Monoisotopic): 319.0739 | AlogP: 1.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 4.82 | CX LogP: 2.00 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.88 |
| 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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