1-(1-((1-(4-(Cyclohexylsulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)-1-cyclopentyl-1,2,3,4-tetrahydroisoquinoline

ID: ALA4578509

PubChem CID: 132104382

Max Phase: Preclinical

Molecular Formula: C35H49N3O2S

Molecular Weight: 575.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C35H49N3O2S/c39-41(40,32-11-2-1-3-12-32)33-16-14-31(15-17-33)38-25-27(26-38)24-37-22-19-30(20-23-37)35(29-9-5-6-10-29)34-13-7-4-8-28(34)18-21-36-35/h4,7-8,13-17,27,29-30,32,36H,1-3,5-6,9-12,18-26H2

Standard InChI Key:  DHTUDUJUVDDGLA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
   31.7592  -14.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3465  -14.3929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.5479  -14.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5461  -18.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5450  -19.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2594  -19.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9756  -19.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2576  -18.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9717  -18.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6795  -18.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6793  -17.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9652  -16.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2513  -17.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8308  -16.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1659  -15.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5436  -15.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8239  -15.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0014  -16.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4477  -17.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8655  -16.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0649  -17.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8399  -17.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4220  -18.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2291  -18.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0412  -18.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4646  -17.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4771  -16.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6526  -16.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6433  -17.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0760  -16.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3019  -15.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7262  -14.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9264  -14.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7055  -15.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2829  -16.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5703  -13.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3686  -13.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5934  -12.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0214  -12.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2213  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9932  -13.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 13 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33  2  1  0
  2 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4578509

   ---

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: 575.86

Molecular Weight (Monoisotopic): 575.3545

AlogP: 6.17

#Rotatable Bonds: 7

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 6.45

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: -0.67

References

1. Aguilar A, Zheng K, Xu T, Xu S, Huang L, Fernandez-Salas E, Liu L, Bernard D, Harvey KP, Foster C, McEachern D, Stuckey J, Chinnaswamy K, Delproposto J, Kampf JW, Wang S..  (2019)  Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction.,  62  (13): [PMID:31244110] [10.1021/acs.jmedchem.9b00021]

Source

Source(1):

• Scientific Literature