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ID: ALA3663726
Max Phase: Preclinical
Molecular Formula: C18H17ClN6O2
Molecular Weight: 384.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2cncc(Cl)n2)n1
Standard InChI: InChI=1S/C18H17ClN6O2/c19-16-10-21-11-17(23-16)25-7-5-14(24-25)18(26)22-13-3-1-12(2-4-13)15-9-20-6-8-27-15/h1-5,7,10-11,15,20H,6,8-9H2,(H,22,26)/t15-/m1/s1
Standard InChI Key: UMIXDUAQQMQVDI-OAHLLOKOSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Trace amine-associated receptor 1 899 Activities
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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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Properties
| Molecular Weight: 384.83 | Molecular Weight (Monoisotopic): 384.1102 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 1.92 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.77 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):