Taurotrihydroxycoprostanoic acid

ID: ALA2074912

PubChem CID: 70691032

Max Phase: Preclinical

Molecular Formula: C30H51NO9S

Molecular Weight: 601.80

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Taurotrihydroxycoprostanoic acid | CHEMBL2074912|TAUROTRIHYDROXYCOPROSTANOIC ACID

Canonical SMILES:  CC(CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(C(=O)O)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)NCCS(=O)(=O)O

Standard InChI:  InChI=1S/C30H51NO9S/c1-17(6-5-7-18(2)26(35)31-12-13-41(38,39)40)20-8-9-21-25-22(14-24(34)29(20,21)4)28(3)11-10-19(32)15-30(28,27(36)37)16-23(25)33/h17-25,32-34H,5-16H2,1-4H3,(H,31,35)(H,36,37)(H,38,39,40)/t17-,18?,19-,20?,21+,22+,23-,24+,25+,28-,29-,30+/m1/s1

Standard InChI Key:  PHTARZWWYRIHDQ-QNSVROIYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2074912

   TAUROTRIHYDROXYCOPROSTANOIC ACID

Molecule Features

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

Calculated Properties

Molecular Weight: 601.80

Molecular Weight (Monoisotopic): 601.3285

AlogP: 2.85

#Rotatable Bonds: 10

Polar Surface Area: 181.46

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.77

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: -3.46

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 1.81

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]

Source

Source(1):

• TP-search Transporter Database