(3-bromophenyl)((4aR,7aR)-1-methyltetrahydro-1H-pyrrolo[3,4-b]pyridin-6(2H,7H,7aH)-yl)methanone

ID: ALA4568659

Chembl Id: CHEMBL4568659

PubChem CID: 155560229

Max Phase: Preclinical

Molecular Formula: C15H19BrN2O

Molecular Weight: 323.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC[C@@H]2CN(C(=O)c3cccc(Br)c3)C[C@@H]21

Standard InChI:  InChI=1S/C15H19BrN2O/c1-17-7-3-5-12-9-18(10-14(12)17)15(19)11-4-2-6-13(16)8-11/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3/t12-,14+/m1/s1

Standard InChI Key:  JQHFWTQMADAODG-OCCSQVGLSA-N

Alternative Forms

1. Parent:

   

   ALA4568659

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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: 323.23

Molecular Weight (Monoisotopic): 322.0681

AlogP: 2.62

#Rotatable Bonds: 1

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 2.46

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.94

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