ID: ALA2074926
Chembl Id: CHEMBL2074926
PubChem CID: 12359086
Max Phase: Preclinical
Molecular Formula: C26H45NO7S
Molecular Weight: 515.71
Molecule Type: Small molecule
Associated Items:
Synonyms: Tauroallocholate | Taurallocholic acid|TAUROALLOCHOLATE|N-(3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oyl)-taurine|Taurallocholate|CHEMBL2074926|DTXSID201132868|LMST05040016|'2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid'|2-[[(3alpha,5alpha,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid
Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Standard InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Standard InChI Key: WBWWGRHZICKQGZ-FETCCXJJSA-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: 515.71 | Molecular Weight (Monoisotopic): 515.2917 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.16 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.88 | CX Basic pKa: ┄ | CX LogP: -0.24 | CX LogD: -1.46 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: 2.08 |
| 1. Mendoza ME, Monte MJ, Serrano MA, Pastor-Anglada M, Stieger B, Meier PJ, Medarde M, Marin JJ.. (2003) Physiological characteristics of allo-cholic acid., 44 (1): [PMID:12518026] [10.1194/jlr.m200220-jlr200] |
| 2. PubChem BioAssay data set, |
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