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4-Chloro-6-isopropyl-1H-indole-2-carboxylic acid
ID: ALA4099717
Chembl Id: CHEMBL4099717
PubChem CID: 137659545
Max Phase: Preclinical
Molecular Formula: C12H12ClNO2
Molecular Weight: 237.69
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1
Standard InChI: InChI=1S/C12H12ClNO2/c1-6(2)7-3-9(13)8-5-11(12(15)16)14-10(8)4-7/h3-6,14H,1-2H3,(H,15,16)
Standard InChI Key: ASTFAGUPUIUGCS-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
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 |
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: 237.69 | Molecular Weight (Monoisotopic): 237.0557 | AlogP: 3.64 | #Rotatable Bonds: 2 |
Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 0.16 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.54 |
References
1. Ito M, Iwatani M, Kamada Y, Sogabe S, Nakao S, Tanaka T, Kawamoto T, Aparicio S, Nakanishi A, Imaeda Y.. (2017) Discovery of selective ATP-competitive eIF4A3 inhibitors., 25 (7): [PMID:28283335] [10.1016/j.bmc.2017.02.035] |