Taurolagodeoxycholate

ID: ALA2074893

PubChem CID: 70682630

Max Phase: Preclinical

Molecular Formula: C26H45NO6S

Molecular Weight: 499.71

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Taurolagodeoxycholate | TAUROLAGODEOXYCHOLATE|CHEMBL2074893

Canonical SMILES:  C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

Standard InChI:  InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19+,20-,21+,22+,23-,25+,26-/m1/s1

Standard InChI Key:  AWDRATDZQPNJFN-HNEWAPBISA-N

Molfile:  

     RDKit          2D

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  6 26  1  6
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 10 38  1  6
  9 39  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2074893

   TAUROLAGODEOXYCHOLATE

Molecule Features

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

Calculated Properties

Molecular Weight: 499.71

Molecular Weight (Monoisotopic): 499.2968

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.75

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: -0.15

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 1.99

References

1. Hata S, Wang P, Eftychiou N, Ananthanarayanan M, Batta A, Salen G, Pang KS, Wolkoff AW..  (2003)  Substrate specificities of rat oatp1 and ntcp: implications for hepatic organic anion uptake.,  285  (1): [PMID:12842829] [10.1152/ajpgi.00352.2002]

2.  (1999)  TP-search Transporter Database,  30  (1):

Source

Source(1):

• TP-search Transporter Database