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

ID: ALA4483646

PubChem CID: 58310712

Max Phase: Preclinical

Molecular Formula: C25H26FN3O3

Molecular Weight: 435.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)C1COc2ccc(F)cc2C1

Standard InChI:  InChI=1S/C25H26FN3O3/c1-29(2)11-12-31-24-15-18(17-7-9-27-10-8-17)3-5-22(24)28-25(30)20-13-19-14-21(26)4-6-23(19)32-16-20/h3-10,14-15,20H,11-13,16H2,1-2H3,(H,28,30)

Standard InChI Key:  MLSJLNVTEFJNLQ-UHFFFAOYSA-N

Molfile:  

 
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    7.7327  -25.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4313  -21.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431  -21.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326  -20.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8647  -23.9848    0.0000 F   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:

   

   ALA4483646

   N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-fluoro-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: 435.50

Molecular Weight (Monoisotopic): 435.1958

AlogP: 4.02

#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: 3.55

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.40

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