(3-bromophenyl)(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)methanone

ID: ALA4587258

Chembl Id: CHEMBL4587258

PubChem CID: 155566584

Max Phase: Preclinical

Molecular Formula: C17H23BrN2O

Molecular Weight: 351.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCC2(CCCN(C(=O)c3cccc(Br)c3)C2)C1

Standard InChI:  InChI=1S/C17H23BrN2O/c1-19-9-3-7-17(12-19)8-4-10-20(13-17)16(21)14-5-2-6-15(18)11-14/h2,5-6,11H,3-4,7-10,12-13H2,1H3

Standard InChI Key:  NFFOSMDFLKZAGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587258

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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: 351.29

Molecular Weight (Monoisotopic): 350.0994

AlogP: 3.40

#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: 8.89

CX LogP: 3.03

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.96

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