4-(1H-imidazol-4-yl)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)benzamide

ID: ALA5269542

Chembl Id: CHEMBL5269542

Max Phase: Preclinical

Molecular Formula: C21H20N4O

Molecular Weight: 344.42

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(-c2c[nH]cn2)cc1

Standard InChI:  InChI=1S/C21H20N4O/c1-14-17(18-4-2-3-5-19(18)25-14)10-11-23-21(26)16-8-6-15(7-9-16)20-12-22-13-24-20/h2-9,12-13,25H,10-11H2,1H3,(H,22,24)(H,23,26)

Standard InChI Key:  XMWMPTMQNJXLNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269542

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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: 344.42

Molecular Weight (Monoisotopic): 344.1637

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 73.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: 5.93

CX LogP: 3.27

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.91

References

1. Sluter MN, Hou R, Li L, Yasmen N, Yu Y, Liu J, Jiang J..  (2021)  EP2 Antagonists (2011-2021): A Decade's Journey from Discovery to Therapeutics.,  64  (16.0): [PMID:34352171] [10.1021/acs.jmedchem.1c00816]

Source

Source(1):

• Scientific Literature