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ID: ALA3114608
Max Phase: Preclinical
Molecular Formula: C22H24N6O2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
ID: ALA3114608
Max Phase: Preclinical
Molecular Formula: C22H24N6O2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1
Standard InChI: InChI=1S/C22H24N6O2/c29-22(23-20-14-19(20)15-4-2-1-3-5-15)28-12-10-18(11-13-28)30-17-8-6-16(7-9-17)21-24-26-27-25-21/h1-9,18-20H,10-14H2,(H,23,29)(H,24,25,26,27)/t19-,20+/m1/s1
Standard InChI Key: YPXHRVREWGTCMZ-UXHICEINSA-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: 404.47 | Molecular Weight (Monoisotopic): 404.1961 | AlogP: 2.98 | #Rotatable Bonds: 5 |
Polar Surface Area: 96.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.97 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 1.84 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.28 |
1. Takai K, Nakajima T, Takanashi Y, Sone T, Nariai T, Chiyo N, Nakatani S, Ishikawa C, Yamaguchi N, Fujita K, Yamada K.. (2014) Structure-based optimization of cyclopropyl urea derivatives as potent soluble epoxide hydrolase inhibitors for potential decrease of renal injury without hypotensive action., 22 (5): [PMID:24530032] [10.1016/j.bmc.2014.01.040] |
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