[3-(aminomethyl)-5-(3-isoindolin-2-ylpropoxy)-4-methoxy-phenyl]methanamine

ID: ALA4552020

Cas Number: 2366264-12-0

PubChem CID: 138455182

Product Number: M648284, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H27N3O2

Molecular Weight: 341.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1

Standard InChI:  InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3

Standard InChI Key:  XQQZNYFJATXWON-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   28.0037   -6.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7210   -5.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4302   -6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4302   -7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7194   -7.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0037   -7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2905   -7.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5773   -7.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1435   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8609   -7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5741   -7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2873   -7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0005   -7.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7525   -7.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3082   -7.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8937   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0862   -8.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3068   -9.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1309   -9.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5402   -8.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1293   -7.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1435   -5.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1435   -4.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7210   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0037   -4.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 21  1  0
  3 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552020

   MS31

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: 341.46

Molecular Weight (Monoisotopic): 341.2103

AlogP: 2.40

#Rotatable Bonds: 8

Polar Surface Area: 73.74

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 1.46

CX LogD: -1.93

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.64

References

1. Xiong Y, Greschik H, Johansson C, Seifert L, Bacher J, Park KS, Babault N, Martini M, Fagan V, Li F, Chau I, Christott T, Dilworth D, Barsyte-Lovejoy D, Vedadi M, Arrowsmith CH, Brennan P, Fedorov O, Jung M, Farnie G, Liu J, Oppermann U, Schüle R, Jin J..  (2019)  Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).,  62  (20): [PMID:31260300] [10.1021/acs.jmedchem.9b00522]

Source

Source(1):

• Scientific Literature