6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

ID: ALA3414618

Chembl Id: CHEMBL3414618

Max Phase: Preclinical

Molecular Formula: C26H27N5O4

Molecular Weight: 473.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C26H27N5O4/c1-14(2)31-24-20(13-28-31)18(25(32)27-12-19-15(3)9-16(4)29-26(19)33)11-21(30-24)17-5-6-22-23(10-17)35-8-7-34-22/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H,27,32)(H,29,33)

Standard InChI Key:  PHHBPZAKJMTXPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3414618

   ---

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.53

Molecular Weight (Monoisotopic): 473.2063

AlogP: 3.69

#Rotatable Bonds: 5

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 1.02

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.69

References

1. Kaniskan HÜ, Konze KD, Jin J..  (2015)  Selective inhibitors of protein methyltransferases.,  58  (4): [PMID:25406853] [10.1021/jm501234a]

2. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R..  (2016)  The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat.,  59  (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501]

3. Martin MC,Zeng G,Yu J,Schiltz GE.  (2020)  Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer.,  63  (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344]

4. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(1):

• Scientific Literature