(3-bromophenyl)((3aS,9aS)-dihydro-1H-pyrrolo[3,4-b]indolizin-2(5H,6H,7H,8H,8aH,9H,9aH)-yl)methanone

ID: ALA4569231

Chembl Id: CHEMBL4569231

PubChem CID: 155560206

Max Phase: Preclinical

Molecular Formula: C17H21BrN2O

Molecular Weight: 349.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1C[C@@H]2CC3CCCCN3[C@@H]2C1

Standard InChI:  InChI=1S/C17H21BrN2O/c18-14-5-3-4-12(8-14)17(21)19-10-13-9-15-6-1-2-7-20(15)16(13)11-19/h3-5,8,13,15-16H,1-2,6-7,9-11H2/t13-,15?,16+/m0/s1

Standard InChI Key:  PJGBJFGYPOCEGE-ZNZOUBGRSA-N

Alternative Forms

1. Parent:

   

   ALA4569231

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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: 349.27

Molecular Weight (Monoisotopic): 348.0837

AlogP: 3.15

#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: 9.84

CX LogP: 2.92

CX LogD: 0.51

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.54

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