ID: ALA2074926

Max Phase: Preclinical

Molecular Formula: C26H45NO7S

Molecular Weight: 515.71

Molecule Type: Small molecule

Representations

Synonyms (1): Tauroallocholate
Synonyms from Alternative Forms(1):

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

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

Properties

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: 0

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 2.08

References

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, 

Source

Source(2):

• PubChem BioAssays
• TP-search Transporter Database