5-[2-[4-(cyclopropanecarbonylamino)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4741918

PubChem CID: 162647028

Max Phase: Preclinical

Molecular Formula: C28H37N5O3

Molecular Weight: 491.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCNC(=O)C2CC2)c1

Standard InChI:  InChI=1S/C28H37N5O3/c34-26(21-10-11-21)30-12-3-4-13-32-28(36)25-9-2-1-8-24(25)22-18-23(20-29-19-22)27(35)31-14-7-17-33-15-5-6-16-33/h1-2,8-9,18-21H,3-7,10-17H2,(H,30,34)(H,31,35)(H,32,36)

Standard InChI Key:  WKLOSYPDNLGIKG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.0354  -23.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7434  -24.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572  -23.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1101  -26.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 22 23  2  0
 23 18  1  0
  3 18  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 33  1  0
 36 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741918

   ---

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: 491.64

Molecular Weight (Monoisotopic): 491.2896

AlogP: 3.00

#Rotatable Bonds: 13

Polar Surface Area: 103.43

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: 9.28

CX LogP: 1.41

CX LogD: -0.46

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.34

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