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ID: ALA427158
PubChem CID: 136109081
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2c[nH]nc2-c2cc(C(C)C)c(OC)cc2O)cc1
Standard InChI: InChI=1S/C20H22N2O3/c1-12(2)15-9-16(18(23)10-19(15)25-4)20-17(11-21-22-20)13-5-7-14(24-3)8-6-13/h5-12,23H,1-4H3,(H,21,22)
Standard InChI Key: QHFZSMLTNOBUTA-UHFFFAOYSA-N
Molfile:
RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.1000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 2 0 7 5 2 0 8 9 2 0 9 6 1 0 10 4 1 0 11 3 2 0 12 3 1 0 13 12 1 0 14 12 2 0 15 7 1 0 16 6 1 0 17 8 1 0 18 20 2 0 19 13 2 0 20 14 1 0 21 18 1 0 22 15 1 0 23 15 1 0 24 17 1 0 25 21 1 0 11 10 1 0 19 18 1 0 8 7 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 4.59 | #Rotatable Bonds: 5 |
Polar Surface Area: 67.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.79 | CX Basic pKa: 2.10 | CX LogP: 4.58 | CX LogD: 4.57 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.15 |
1. Cheung KM, Matthews TP, James K, Rowlands MG, Boxall KJ, Sharp SY, Maloney A, Roe SM, Prodromou C, Pearl LH, Aherne GW, McDonald E, Workman P.. (2005) The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors., 15 (14): [PMID:15955698] [10.1016/j.bmcl.2005.05.046] |
Source(1):