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ID: ALA299094
Max Phase: Preclinical
Molecular Formula: C5H11NO
Molecular Weight: 101.15
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-Isobutyl-Formamide
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)CNC=O
Standard InChI: InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
Standard InChI Key: XCTTVNSXEHWZBI-UHFFFAOYSA-N
Associated Targets(Human)
Alcohol dehydrogenase alpha chain 33 Activities
Alcohol dehydrogenase beta chain 24 Activities
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Alcohol dehydrogenase gamma chain 23 Activities
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Alcohol dehydrogenase class II 23 Activities
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Alcohol dehydrogenase class IV 23 Activities
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Associated Targets(non-human)
Alcohol dehydrogenase 205 Activities
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 101.15 | Molecular Weight (Monoisotopic): 101.0841 | AlogP: 0.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.51 | Np Likeness Score: 0.23 |
References
| 1. Schindler JF, Berst KB, Plapp BV.. (1998) Inhibition of human alcohol dehydrogenases by formamides., 41 (10): [PMID:9572895] [10.1021/jm9707380] |
Source
Source(1):