ID: ALA45466
Chembl Id: CHEMBL45466
Cas Number: 871-71-6
PubChem CID: 13376
Max Phase: Preclinical
Molecular Formula: C5H11NO
Molecular Weight: 101.15
Molecule Type: Small molecule
Associated Items:
Synonyms: N-Butyl-Formamide | N-Butylformamide|N-n-Butylformamide|Butylformamide|Formamide, N-butyl-|871-71-6|N-Butyl-formamide|FORMAMIDE, N-n-BUTYL-|CHEMBL45466|S17P62W6IH|CHEBI:84287|NSC-5939|NSC 5939|BRN 1700042|UNII-S17P62W6IH|AI3-04127|NSC5939|WLN: VHM4|SCHEMBL26602|4-04-00-00564 (Beilstein Handbook Reference)|DTXSID10236131|QQGNLKJAIVSNCO-UHFFFAOYSA-N|BDBM50064269|AKOS006274295|FT-0693719|EN300-211463|Q27157653
Canonical SMILES: CCCCNC=O
Standard InChI: InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)
Standard InChI Key: QQGNLKJAIVSNCO-UHFFFAOYSA-N
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| 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 |
| 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: 101.15 | Molecular Weight (Monoisotopic): 101.0841 | AlogP: 0.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.41 | Np Likeness Score: -0.02 |
| 1. Schindler JF, Berst KB, Plapp BV.. (1998) Inhibition of human alcohol dehydrogenases by formamides., 41 (10): [PMID:9572895] [10.1021/jm9707380] |
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