5-[2-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4743828

PubChem CID: 162645274

Max Phase: Preclinical

Molecular Formula: C28H38N6O2

Molecular Weight: 490.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)[C@H]3CCCN3)CC2)c1

Standard InChI:  InChI=1S/C28H38N6O2/c35-27(31-11-6-14-32-12-3-4-13-32)23-19-22(20-29-21-23)24-7-1-2-9-26(24)33-15-17-34(18-16-33)28(36)25-8-5-10-30-25/h1-2,7,9,19-21,25,30H,3-6,8,10-18H2,(H,31,35)/t25-/m1/s1

Standard InChI Key:  CLEZJKKVXIZRPG-RUZDIDTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743828

   ---

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: 490.65

Molecular Weight (Monoisotopic): 490.3056

AlogP: 2.36

#Rotatable Bonds: 8

Polar Surface Area: 80.81

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.93

CX LogP: 1.27

CX LogD: -2.96

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -1.18

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