1-(4-((1H-benzo[d]imidazol-2-yl)methyl)-1,4-diazepan-1-yl)-2-(2-(trifluoromethyl)phenylamino)ethanone

ID: ALA1098851

PubChem CID: 46887855

Max Phase: Preclinical

Molecular Formula: C22H24F3N5O

Molecular Weight: 431.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1ccccc1C(F)(F)F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1

Standard InChI:  InChI=1S/C22H24F3N5O/c23-22(24,25)16-6-1-2-7-17(16)26-14-21(31)30-11-5-10-29(12-13-30)15-20-27-18-8-3-4-9-19(18)28-20/h1-4,6-9,26H,5,10-15H2,(H,27,28)

Standard InChI Key:  YOBOIEILBMDGIV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.6018   -6.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -7.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -8.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -8.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   -8.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -9.2989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 31  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1098851

   1-(4-((1H-benzo[d]imidazol-2-yl)methyl)-1,4-diazepan-1-yl)-2-(2-(trifluoromethyl)phenylamino)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.46

Molecular Weight (Monoisotopic): 431.1933

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 64.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.48

CX Basic pKa: 6.16

CX LogP: 2.43

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -2.10

References

1. Gu SJ, Lee JK, Pae AN, Chung HJ, Rhim H, Han SY, Min SJ, Cho YS..  (2010)  Synthesis and biological evaluation of 1,4-diazepane derivatives as T-type calcium channel blockers.,  20  (9): [PMID:20382529] [10.1016/j.bmcl.2010.03.084]

Source

Source(1):

• Scientific Literature