2-ethyl-1-(4-methoxy-3-(3-methylphenethoxy)benzamido)cyclopropane-1-carboxylic acid

ID: ALA5285576

Chembl Id: CHEMBL5285576

Max Phase: Preclinical

Molecular Formula: C23H27NO5

Molecular Weight: 397.47

Names and Identifiers

Canonical SMILES:  CCC1CC1(NC(=O)c1ccc(OC)c(OCCc2cccc(C)c2)c1)C(=O)O

Standard InChI:  InChI=1S/C23H27NO5/c1-4-18-14-23(18,22(26)27)24-21(25)17-8-9-19(28-3)20(13-17)29-11-10-16-7-5-6-15(2)12-16/h5-9,12-13,18H,4,10-11,14H2,1-3H3,(H,24,25)(H,26,27)

Standard InChI Key:  LLLZFZGVFQLPRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285576

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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: 397.47

Molecular Weight (Monoisotopic): 397.1889

AlogP: 3.61

#Rotatable Bonds: 9

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.13

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -0.25

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature