EZM-0414

ID: ALA5095235

Cas Number: 2411748-50-8

PubChem CID: 146395245

Product Number: E648571, Order Now?

Max Phase: Phase

Molecular Formula: C22H29FN4O2

Molecular Weight: 400.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ezm-0414 | EZM0414

Canonical SMILES:  CC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1

Standard InChI:  InChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17+/m1/s1

Standard InChI Key:  PGNLXEBQMQHFNK-SJORKVTESA-N

Molfile:  

     RDKit          2D

 29 32  0  0  1  0  0  0  0  0999 V2000
   19.0063   -9.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3574  -10.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3574  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0063  -12.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0063  -14.1369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6554  -11.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6554  -10.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410  -12.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7579  -11.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3179  -11.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0980   -9.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6579   -9.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4379   -8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9978   -8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7779   -9.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9978  -11.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4379  -11.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7779   -6.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3379   -6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1178   -5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3379   -4.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7779   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9978   -5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1178   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3379   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6778   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0980  -12.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410   -9.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0063   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  7  6  1  0
  1  7  2  0
  8  3  1  0
  9  8  2  0
  9 10  1  0
 11 10  1  0
 12 11  1  1
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 12 17  1  0
 14 18  1  1
 18 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 23 22  1  0
 18 23  1  0
 24 21  1  0
 24 25  1  0
 24 26  2  0
 10 27  2  0
  9 28  1  0
  2 28  1  0
  1 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5095235

   EZM0414

2. Alternative Forms:

   

   ALA5095235

   ---

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.50

Molecular Weight (Monoisotopic): 400.2275

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 68.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 1.84

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -1.27

References

1. Unpublished dataset, 

2. Alford JS, Lampe JW, Brach D, Chesworth R, Cosmopoulos K, Duncan KW, Eckley ST, Kutok JL, Raimondi A, Riera TV, Shook B, Tang C, Totman J, Farrow NA..  (2022)  Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.,  13  (7.0): [PMID:35859865] [10.1021/acsmedchemlett.2c00167]

Source

Source(2):

• Scientific Literature
• Clinical Candidates