| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA98929
Max Phase: Preclinical
Molecular Formula: C19H22ClN5O2
Molecular Weight: 387.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2C1=O
Standard InChI: InChI=1S/C19H22ClN5O2/c1-12(2)25-11-15-16(18(25)26)22-19(24-7-9-27-10-8-24)23-17(15)21-14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,23)
Standard InChI Key: INHSVCXPVJAORL-UHFFFAOYSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Associated Targets(non-human)
Neurokinin 2 receptor 128 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 387.87 | Molecular Weight (Monoisotopic): 387.1462 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 4.06 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -1.49 |
References
| 1. Jacobs RT, Mauger RC, Ulatowski TG, Aharony D, Buckner CK. (1995) Substituted 2,4-diaminoquinazolines and 2,4-diamino-8-alkylpurines as antagonists of the neurokinin-2 (NK2) receptor, 5 (23): [10.1016/0960-894X(95)00502-K] |
Source
Source(1):