(3-bromophenyl)((3aS,7aR)-tetrahydro-1H-pyrrolo[3,2-c]pyridin-5(6H,7H,7aH)-yl)methanone

ID: ALA4555434

Chembl Id: CHEMBL4555434

PubChem CID: 155557290

Max Phase: Preclinical

Molecular Formula: C14H17BrN2O

Molecular Weight: 309.21

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H17BrN2O/c15-12-3-1-2-10(8-12)14(18)17-7-5-13-11(9-17)4-6-16-13/h1-3,8,11,13,16H,4-7,9H2/t11-,13+/m0/s1

Standard InChI Key:  IILGRJYYRVDZAV-WCQYABFASA-N

Alternative Forms

1. Parent:

   

   ALA4555434

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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: 11.27

CX LogP: 1.69

CX LogD: -1.46

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.01

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