(3-bromophenyl)((4aR,10aS)-octahydropyrido[3,4-b]indolizin-2(1H,3H,6H)-yl)methanone

ID: ALA4569740

Chembl Id: CHEMBL4569740

PubChem CID: 155552108

Max Phase: Preclinical

Molecular Formula: C18H23BrN2O

Molecular Weight: 363.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1CC[C@@H]2[C@@H](CC3CCCCN32)C1

Standard InChI:  InChI=1S/C18H23BrN2O/c19-15-5-3-4-13(10-15)18(22)20-9-7-17-14(12-20)11-16-6-1-2-8-21(16)17/h3-5,10,14,16-17H,1-2,6-9,11-12H2/t14-,16?,17+/m0/s1

Standard InChI Key:  NEKYTHMRWJBPAO-DRXWIORDSA-N

Alternative Forms

1. Parent:

   

   ALA4569740

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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: 363.30

Molecular Weight (Monoisotopic): 362.0994

AlogP: 3.54

#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: 10.87

CX LogP: 2.98

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.67

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