(3-bromophenyl)(tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)methanone

ID: ALA4568173

Chembl Id: CHEMBL4568173

PubChem CID: 121625874

Max Phase: Preclinical

Molecular Formula: C14H17BrN2O

Molecular Weight: 309.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1CCC2CNCC2C1

Standard InChI:  InChI=1S/C14H17BrN2O/c15-13-3-1-2-10(6-13)14(18)17-5-4-11-7-16-8-12(11)9-17/h1-3,6,11-12,16H,4-5,7-9H2

Standard InChI Key:  ZNLQOBCLDYSXDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4568173

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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: 309.21

Molecular Weight (Monoisotopic): 308.0524

AlogP: 2.13

#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: 11.28

CX LogP: 1.63

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.27

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