3-(7-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy)-4-oxo-8-propyl-4H-chromen-2-yl)propanoic acid

ID: ALA4089594

Cas Number: 76847-71-7

PubChem CID: 173554

Max Phase: Preclinical

Molecular Formula: C29H34O8

Molecular Weight: 510.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1c(OCCCOc2ccc3c(=O)cc(CCC(=O)O)oc3c2CCC)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C29H34O8/c1-4-7-22-25(12-10-20(18(3)30)28(22)34)35-15-6-16-36-26-13-11-21-24(31)17-19(9-14-27(32)33)37-29(21)23(26)8-5-2/h10-13,17,34H,4-9,14-16H2,1-3H3,(H,32,33)

Standard InChI Key:  BBCHUVZBELDRPC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4089594

   4H-1-Benzopyran-2-propanoic acid, 7-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy)-4-oxo-8-propyl-

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: 510.58

Molecular Weight (Monoisotopic): 510.2254

AlogP: 5.47

#Rotatable Bonds: 14

Polar Surface Area: 123.27

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: 0.54

References

1. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T..  (2012)  Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.,  40  (12): [PMID:22961681] [10.1124/dmd.112.047068]

Source

Source(1):

• Scientific Literature