(3-bromophenyl)(2,9-diazaspiro[5.5]undecan-2-yl)methanone

ID: ALA4560860

Chembl Id: CHEMBL4560860

PubChem CID: 155558283

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O

Molecular Weight: 337.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1CCCC2(CCNCC2)C1

Standard InChI:  InChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)15(20)19-10-2-5-16(12-19)6-8-18-9-7-16/h1,3-4,11,18H,2,5-10,12H2

Standard InChI Key:  OLFIFEHHBJQNCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4560860

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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: 337.26

Molecular Weight (Monoisotopic): 336.0837

AlogP: 3.05

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 2.49

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.89

References

1. Zhou H, Che X, Bao G, Wang N, Peng L, Barnash KD, Frye SV, James LI, Bai X..  (2016)  Design, synthesis, and protein methyltransferase activity of a unique set of constrained amine containing compounds.,  26  (18): [PMID:27528434] [10.1016/j.bmcl.2016.08.004]

Source

Source(1):

• Scientific Literature