4-((6-(4-(tert-butyl)benzamido)-1H-indol-1-yl)methyl)-3-methoxybenzoic acid

ID: ALA5281274

Chembl Id: CHEMBL5281274

Max Phase: Preclinical

Molecular Formula: C28H28N2O4

Molecular Weight: 456.54

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc21

Standard InChI:  InChI=1S/C28H28N2O4/c1-28(2,3)22-10-7-19(8-11-22)26(31)29-23-12-9-18-13-14-30(24(18)16-23)17-21-6-5-20(27(32)33)15-25(21)34-4/h5-16H,17H2,1-4H3,(H,29,31)(H,32,33)

Standard InChI Key:  BIOWHXBDXVYCER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281274

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.54

Molecular Weight (Monoisotopic): 456.2049

AlogP: 5.95

#Rotatable Bonds: 6

Polar Surface Area: 80.56

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 6.16

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.16

References

1. Fang Y, Hegazy L, Finck BN, Elgendy B..  (2021)  Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor.,  64  (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017]

Source

Source(1):

• Scientific Literature