N-(2-(2-(dimethylamino)ethoxy)-4-(pyridin-4-yl)phenyl)-6-methylchroman-3-carboxamide

ID: ALA4513652

PubChem CID: 117078758

Max Phase: Preclinical

Molecular Formula: C26H29N3O3

Molecular Weight: 431.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2

Standard InChI:  InChI=1S/C26H29N3O3/c1-18-4-7-24-21(14-18)15-22(17-32-24)26(30)28-23-6-5-20(19-8-10-27-11-9-19)16-25(23)31-13-12-29(2)3/h4-11,14,16,22H,12-13,15,17H2,1-3H3,(H,28,30)

Standard InChI Key:  AGRVRDSFRWARJF-UHFFFAOYSA-N

Molfile:  

 
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   19.9872  -15.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5737  -15.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0529  -11.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4559  -12.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2723  -12.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6841  -11.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2736  -10.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7057  -14.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513652

   N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.54

Molecular Weight (Monoisotopic): 431.2209

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 63.69

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.27

CX Basic pKa: 8.71

CX LogP: 3.92

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.18

References

1. Pan J, Yin Y, Zhao L, Feng Y..  (2019)  Discovery of (S)-6-methoxy-chroman-3-carboxylic acid (4-pyridin-4-yl-phenyl)-amide as potent and isoform selective ROCK2 inhibitors.,  27  (7): [PMID:30819619] [10.1016/j.bmc.2019.02.047]

Source

Source(1):

• Scientific Literature