(5-chloro-1-methyl-1H-indol-2-yl)(6-((dimethylamino)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA3314349

Chembl Id: CHEMBL3314349

Cas Number: 1253660-12-6

PubChem CID: 58080768

Max Phase: Preclinical

Molecular Formula: C22H24ClN3O

Molecular Weight: 381.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2

Standard InChI:  InChI=1S/C22H24ClN3O/c1-24(2)13-15-4-5-17-14-26(9-8-16(17)10-15)22(27)21-12-18-11-19(23)6-7-20(18)25(21)3/h4-7,10-12H,8-9,13-14H2,1-3H3

Standard InChI Key:  IJLVCMAAMCBQNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314349

   {[2-(5-chloro-1-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]methyl}dimethylamine

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: 381.91

Molecular Weight (Monoisotopic): 381.1608

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 28.48

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 3.82

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.75

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