(3-bromophenyl)((3aS,8aS)-octahydropyrrolo[3,4-b]pyrrolizin-2(1H)-yl)methanone

ID: ALA4561946

Chembl Id: CHEMBL4561946

PubChem CID: 155559159

Max Phase: Preclinical

Molecular Formula: C16H19BrN2O

Molecular Weight: 335.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1C[C@@H]2CC3CCCN3[C@@H]2C1

Standard InChI:  InChI=1S/C16H19BrN2O/c17-13-4-1-3-11(7-13)16(20)18-9-12-8-14-5-2-6-19(14)15(12)10-18/h1,3-4,7,12,14-15H,2,5-6,8-10H2/t12-,14?,15+/m0/s1

Standard InChI Key:  RYNUKEIYLPNJEA-XSDATEAUSA-N

Alternative Forms

1. Parent:

   

   ALA4561946

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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: 335.25

Molecular Weight (Monoisotopic): 334.0681

AlogP: 2.76

#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: 9.37

CX LogP: 2.48

CX LogD: 0.51

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.55

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