(3-bromophenyl)(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methanone

ID: ALA4551960

Chembl Id: CHEMBL4551960

PubChem CID: 155555464

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O

Molecular Weight: 337.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC2(CCCN2C(=O)c2cccc(Br)c2)CC1

Standard InChI:  InChI=1S/C16H21BrN2O/c1-18-10-7-16(8-11-18)6-3-9-19(16)15(20)13-4-2-5-14(17)12-13/h2,4-5,12H,3,6-11H2,1H3

Standard InChI Key:  OJKBHVMBBHIEHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551960

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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: 3.15

#Rotatable Bonds: 1

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 2.40

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.80

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