(3-bromophenyl)((4aR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridin-1-yl)methanone

ID: ALA4578411

Chembl Id: CHEMBL4578411

PubChem CID: 155565003

Max Phase: Preclinical

Molecular Formula: C14H17BrN2O

Molecular Weight: 309.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1CCC[C@@H]2CNC[C@@H]21

Standard InChI:  InChI=1S/C14H17BrN2O/c15-12-5-1-3-10(7-12)14(18)17-6-2-4-11-8-16-9-13(11)17/h1,3,5,7,11,13,16H,2,4,6,8-9H2/t11-,13+/m1/s1

Standard InChI Key:  LCIYVWHFUUXPBW-YPMHNXCESA-N

Alternative Forms

1. Parent:

   

   ALA4578411

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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: 2.27

#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: 10.54

CX LogP: 2.07

CX LogD: -0.81

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.90

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