ID: ALA2074591
Chembl Id: CHEMBL2074591
Cas Number: 15270-30-1
PubChem CID: 440713
Product Number: T61602
Max Phase: Preclinical
Molecular Formula: C24H32O8
Molecular Weight: 448.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Standard InChI Key: MUOHJTRCBBDUOW-QXYWQCSFSA-N
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| Natural Product: Yes | 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: 448.51 | Molecular Weight (Monoisotopic): 448.2097 | AlogP: 1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.30 | CX Basic pKa: ┄ | CX LogP: 1.80 | CX LogD: -1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 2.02 |
| 1. Chen ZS, Hopper-Borge E, Belinsky MG, Shchaveleva I, Kotova E, Kruh GD.. (2003) Characterization of the transport properties of human multidrug resistance protein 7 (MRP7, ABCC10)., 63 (1): [PMID:12527806] [10.1124/mol.63.2.351] |
| 2. Kanai N, Lu R, Bao Y, Wolkoff AW, Vore M, Schuster VL.. (1996) Estradiol 17 beta-D-glucuronide is a high-affinity substrate for oatp organic anion transporter., 270 (1): [PMID:8779894] [10.1152/ajprenal.1996.270.2.f326] |
| 3. Bossuyt X, Müller M, Hagenbuch B, Meier PJ.. (1996) Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver., 276 (1): [PMID:8786566] |
| 4. Zelcer N, Reid G, Wielinga P, Kuil A, van der Heijden I, Schuetz JD, Borst P.. (2003) Steroid and bile acid conjugates are substrates of human multidrug-resistance protein (MRP) 4 (ATP-binding cassette C4)., 371 (1): [PMID:12523936] [10.1042/bj20021886] |
| 5. Cha SH, Sekine T, Kusuhara H, Yu E, Kim JY, Kim DK, Sugiyama Y, Kanai Y, Endou H.. (2000) Molecular cloning and characterization of multispecific organic anion transporter 4 expressed in the placenta., 275 (1): [PMID:10660625] [10.1074/jbc.275.6.4507] |
| 6. Sneitz N, Vahermo M, Mosorin J, Laakkonen L, Poirier D, Finel M.. (2013) Regiospecificity and stereospecificity of human UDP-glucuronosyltransferases in the glucuronidation of estriol, 16-epiestriol, 17-epiestriol, and 13-epiestradiol., 41 (3): [PMID:23288867] [10.1124/dmd.112.049072] |
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