3-(3-(5-(1-amino-1-(1-methyl-1H-imidazol-5-yl)ethyl)-2-cyanophenoxy)phenyl)-4-ethyl-1-methyl-2-oxoazepan-3-ylium

ID: ALA4565280

PubChem CID: 155543825

Max Phase: Preclinical

Molecular Formula: C28H32N5O2+

Molecular Weight: 470.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1

Standard InChI:  InChI=1S/C28H32N5O2/c1-5-19-9-7-13-32(3)27(34)26(19)20-8-6-10-23(14-20)35-24-15-22(12-11-21(24)16-29)28(2,30)25-17-31-18-33(25)4/h6,8,10-12,14-15,17-19H,5,7,9,13,30H2,1-4H3/q+1

Standard InChI Key:  BILZFSWHUDZYHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.6682  -11.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -11.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  2  0
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  9  2  1  0
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M  CHG  1  19   1
M  END

Alternative Forms

1. Parent:

   

   ALA4565280

   ---

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: 470.60

Molecular Weight (Monoisotopic): 470.2551

AlogP: 4.51

#Rotatable Bonds: 6

Polar Surface Area: 97.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 8.12

CX LogP: 0.18

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -0.74

References

1. Zha GF, Rakesh KP, Manukumar HM, Shantharam CS, Long S..  (2019)  Pharmaceutical significance of azepane based motifs for drug discovery: A critical review.,  162  [PMID:30469042] [10.1016/j.ejmech.2018.11.031]

Source

Source(1):

• Scientific Literature