(5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}-methanone

ID: ALA3314352

Chembl Id: CHEMBL3314352

PubChem CID: 118707553

Max Phase: Preclinical

Molecular Formula: C21H23BrN4O

Molecular Weight: 427.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2

Standard InChI:  InChI=1S/C21H23BrN4O/c1-24(2)12-14-4-5-16-13-26(7-6-15(16)8-14)21(27)18-9-17-10-20(22)23-11-19(17)25(18)3/h4-5,8-11H,6-7,12-13H2,1-3H3

Standard InChI Key:  AURQGFNAFLUKPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314352

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.35

Molecular Weight (Monoisotopic): 426.1055

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 41.37

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 2.98

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.54

References

1. Georgsson J, Bergström F, Nordqvist A, Watson MJ, Blundell CD, Johansson MJ, Petersson AU, Yuan ZQ, Zhou Y, Kristensson L, Kakol-Palm D, Tyrchan C, Wellner E, Bauer U, Brodin P, Svensson Henriksson A..  (2014)  GPR103 antagonists demonstrating anorexigenic activity in vivo: design and development of pyrrolo[2,3-c]pyridines that mimic the C-terminal Arg-Phe motif of QRFP26.,  57  (14): [PMID:24937104] [10.1021/jm401951t]

Source

Source(1):

• Scientific Literature