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HYDROXYBUPROPION
ID: ALA3544616
Cas Number: 92264-81-8
PubChem CID: 446
Product Number: H691200, Order Now?
Max Phase: Preclinical
Molecular Formula: C13H18ClNO2
Molecular Weight: 255.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
Standard InChI Key: AKOAEVOSDHIVFX-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
2 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 11 1 0
M END
Associated Targets(Human)
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
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 255.75 | Molecular Weight (Monoisotopic): 255.1026 | AlogP: 2.27 | #Rotatable Bonds: 5 |
Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.65 | CX LogP: 2.22 | CX LogD: 1.78 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.65 |
References
1. Drug metabolism data, |
2. (2016) Apoptosis signal-regulating kinase inhibitor, |