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ID: ALA4172017
Max Phase: Preclinical
Molecular Formula: C15H16Cl3N3S
Molecular Weight: 267.36
Molecule Type: Small molecule
Associated Items:
ID: ALA4172017
Max Phase: Preclinical
Molecular Formula: C15H16Cl3N3S
Molecular Weight: 267.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1
Standard InChI: InChI=1S/C15H13N3S.3ClH/c16-9-12-1-2-15(19-12)14-10-18-8-5-13(14)11-3-6-17-7-4-11;;;/h1-8,10H,9,16H2;3*1H
Standard InChI Key: NRGOUXRZEPWCRL-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: 267.36 | Molecular Weight (Monoisotopic): 267.0830 | AlogP: 3.33 | #Rotatable Bonds: 3 |
Polar Surface Area: 51.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 1.87 | CX LogD: 0.63 |
Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.69 |
1. Denton TT, Srivastava P, Xia Z, Chen G, Watson CJW, Wynd A, Lazarus P.. (2018) Identification of the 4-Position of 3-Alkynyl and 3-Heteroaromatic Substituted Pyridine Methanamines as a Key Modification Site Eliciting Increased Potency and Enhanced Selectivity for Cytochrome P-450 2A6 Inhibition., 61 (16): [PMID:29995408] [10.1021/acs.jmedchem.8b00084] |
Source(1):