5-[2-(octylcarbamoyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4761781

PubChem CID: 162660115

Max Phase: Preclinical

Molecular Formula: C28H40N4O2

Molecular Weight: 464.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCNC(=O)c1ccccc1-c1cncc(C(=O)NCCCN2CCCC2)c1

Standard InChI:  InChI=1S/C28H40N4O2/c1-2-3-4-5-6-9-15-31-28(34)26-14-8-7-13-25(26)23-20-24(22-29-21-23)27(33)30-16-12-19-32-17-10-11-18-32/h7-8,13-14,20-22H,2-6,9-12,15-19H2,1H3,(H,30,33)(H,31,34)

Standard InChI Key:  KJFVXTZSNAXFBN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   23.0533  -13.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0521  -14.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7602  -14.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4740  -14.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4711  -13.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7584  -13.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1814  -13.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8948  -13.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1784  -12.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6051  -13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3185  -13.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0288  -13.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7421  -13.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8272  -14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6313  -14.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0372  -13.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4839  -13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7593  -15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0493  -15.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0478  -16.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7554  -17.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661  -16.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4642  -15.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1714  -15.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8796  -15.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1703  -14.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5868  -15.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2950  -15.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0022  -15.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7104  -15.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4176  -15.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1258  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8330  -15.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5412  -15.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 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 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761781

   ---

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: 464.65

Molecular Weight (Monoisotopic): 464.3151

AlogP: 5.05

#Rotatable Bonds: 14

Polar Surface Area: 74.33

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.97

CX Basic pKa: 9.28

CX LogP: 4.14

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.07

References

1. Zhang B,Liao L,Wu F,Zhang F,Sun Z,Chen H,Luo C.  (2020)  Synthesis and structure-activity relationship studies of LLY-507 analogues as SMYD2 inhibitors.,  30  (22): [PMID:33011288] [10.1016/j.bmcl.2020.127598]

Source

Source(1):

• Scientific Literature