7-(6-(4-Isopropylpiperazin-1-yl)pyridin-3-yl)-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)pyrazolo[1,5-a]pyridine-3-carboxamide

ID: ALA4538395

PubChem CID: 155548857

Max Phase: Preclinical

Molecular Formula: C30H37N7O2

Molecular Weight: 527.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cnn2c(-c3ccc(N4CCN(C(C)C)CC4)nc3)cccc12

Standard InChI:  InChI=1S/C30H37N7O2/c1-5-7-22-16-21(4)34-30(39)24(22)18-32-29(38)25-19-33-37-26(8-6-9-27(25)37)23-10-11-28(31-17-23)36-14-12-35(13-15-36)20(2)3/h6,8-11,16-17,19-20H,5,7,12-15,18H2,1-4H3,(H,32,38)(H,34,39)

Standard InChI Key:  ICSYYXXEHVPUOX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538395

   ---

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: 527.67

Molecular Weight (Monoisotopic): 527.3009

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 98.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.63

CX Basic pKa: 8.03

CX LogP: 3.23

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.66

References

1. Yang X, Li F, Konze KD, Meslamani J, Ma A, Brown PJ, Zhou MM, Arrowsmith CH, Kaniskan HÜ, Vedadi M, Jin J..  (2016)  Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors.,  59  (16): [PMID:27468126] [10.1021/acs.jmedchem.6b00855]

Source

Source(1):

• Scientific Literature