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ID: ALA2337804
PubChem CID: 71089346
Max Phase: Preclinical
Molecular Formula: C22H21FN2O2
Molecular Weight: 364.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccccc1)Nc1cc(COCc2ccc(F)cc2)ccn1
Standard InChI: InChI=1S/C22H21FN2O2/c23-20-9-6-18(7-10-20)15-27-16-19-12-13-24-21(14-19)25-22(26)11-8-17-4-2-1-3-5-17/h1-7,9-10,12-14H,8,11,15-16H2,(H,24,25,26)
Standard InChI Key: PUWUSQHJSRRILK-UHFFFAOYSA-N
Molfile:
RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 19.2934 -16.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2922 -17.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0044 -17.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7182 -17.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7154 -16.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0026 -16.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4257 -16.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1349 -16.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8452 -16.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5586 -16.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8421 -15.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2688 -16.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9782 -16.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6880 -16.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6854 -15.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9671 -14.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2602 -15.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9611 -14.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6699 -13.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3847 -14.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0894 -13.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7993 -14.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5077 -13.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5021 -12.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7824 -12.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0769 -12.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2104 -12.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 364.42 | Molecular Weight (Monoisotopic): 364.1587 | AlogP: 4.51 | #Rotatable Bonds: 8 |
Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.07 | CX Basic pKa: 3.93 | CX LogP: 4.61 | CX LogD: 4.61 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.06 |
1. Ichihara Y, Fujimura R, Tsuneki H, Wada T, Okamoto K, Gouda H, Hirono S, Sugimoto K, Matsuya Y, Sasaoka T, Toyooka N.. (2013) Rational design and synthesis of 4-substituted 2-pyridin-2-ylamides with inhibitory effects on SH2 domain-containing inositol 5'-phosphatase 2 (SHIP2)., 62 [PMID:23434638] [10.1016/j.ejmech.2013.01.014] |
Source(1):