ID: ALA296027
Chembl Id: CHEMBL296027
Cas Number: 16741-46-1
PubChem CID: 268118
Max Phase: Preclinical
Molecular Formula: C4H9NO
Molecular Weight: 87.12
Molecule Type: Small molecule
Associated Items:
Synonyms: N-Isopropyl-Formamide | N-isopropylformamide|N-(propan-2-yl)formamide|16741-46-1|N-Isopropyl-formamide|N-propan-2-ylformamide|Formamide, N-isopropyl|CHEMBL296027|isopropyl-formamide|NSC108220|DTXSID70296190|BDBM50064272|AKOS006344259|NSC-108220|EN300-134356|Z1201617634
Canonical SMILES: CC(C)NC=O
Standard InChI: InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
Standard InChI Key: KVTGAKFJRLBHLU-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: 87.12 | Molecular Weight (Monoisotopic): 87.0684 | AlogP: 0.14 | #Rotatable Bonds: 2 |
| 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: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 6 | QED Weighted: 0.48 | Np Likeness Score: 0.11 |
| 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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