dimethyl 1-(pyridin-2-yl)azepane-2,3-dicarboxylate

ID: ALA4452667

Chembl Id: CHEMBL4452667

PubChem CID: 155522960

Max Phase: Preclinical

Molecular Formula: C15H20N2O4

Molecular Weight: 292.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1CCCCN(c2ccccn2)C1C(=O)OC

Standard InChI:  InChI=1S/C15H20N2O4/c1-20-14(18)11-7-4-6-10-17(13(11)15(19)21-2)12-8-3-5-9-16-12/h3,5,8-9,11,13H,4,6-7,10H2,1-2H3

Standard InChI Key:  QCVVMGGMNAGMLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452667

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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: 292.33

Molecular Weight (Monoisotopic): 292.1423

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 68.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.37

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.66

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