3-Cyclopentyl-2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid

ID: ALA4170882

Chembl Id: CHEMBL4170882

PubChem CID: 145950014

Max Phase: Preclinical

Molecular Formula: C14H21NO2

Molecular Weight: 235.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)n1C(CC1CCCC1)C(=O)O

Standard InChI:  InChI=1S/C14H21NO2/c1-10-7-8-11(2)15(10)13(14(16)17)9-12-5-3-4-6-12/h7-8,12-13H,3-6,9H2,1-2H3,(H,16,17)

Standard InChI Key:  IQVZTYKIKPKODG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170882

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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: 235.33

Molecular Weight (Monoisotopic): 235.1572

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.67

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -0.29

References

1. Merk D, Grisoni F, Friedrich L, Gelzinyte E, Schneider G..  (2018)  Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.,  61  (12): [PMID:29901398] [10.1021/acs.jmedchem.8b00494]

Source

Source(1):

• Scientific Literature