Indole acetate

ID: ALA2074590

Cas Number: 608-08-2

PubChem CID: 11841

Product Number: I107160, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H9NO2

Molecular Weight: 175.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3

Standard InChI Key:  JBOPQACSHPPKEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 13  1  0
  8 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074590

   Indoxyl acetate

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: 175.19

Molecular Weight (Monoisotopic): 175.0633

AlogP: 2.09

#Rotatable Bonds: 1

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: 0.15

References

1. Deguchi T, Ohtsuki S, Otagiri M, Takanaga H, Asaba H, Mori S, Terasaki T..  (2002)  Major role of organic anion transporter 3 in the transport of indoxyl sulfate in the kidney.,  61  (1): [PMID:11967025] [10.1046/j.1523-1755.2002.00318.x]

2. Deguchi T, Kusuhara H, Takadate A, Endou H, Otagiri M, Sugiyama Y..  (2004)  Characterization of uremic toxin transport by organic anion transporters in the kidney.,  65  (1): [PMID:14675047] [10.1111/j.1523-1755.2004.00354.x]

3. Motojima M, Hosokawa A, Yamato H, Muraki T, Yoshioka T..  (2002)  Uraemic toxins induce proximal tubular injury via organic anion transporter 1-mediated uptake.,  135  (1): [PMID:11815391] [10.1038/sj.bjp.0704482]

Source

Source(1):

• TP-search Transporter Database