SID57260686

ID: ALA1608462

Chembl Id: CHEMBL1608462

Cas Number: 923894-97-7

PubChem CID: 9269197

Max Phase: Preclinical

Molecular Formula: C21H25N5O2

Molecular Weight: 379.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1

Standard InChI:  InChI=1S/C21H25N5O2/c1-11(2)26-19-17(10-23-26)15(8-18(25-19)14-5-6-14)20(27)22-9-16-12(3)7-13(4)24-21(16)28/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,22,27)(H,24,28)

Standard InChI Key:  HNHUNRACMOTTER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1608462

   6-cyclopropyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

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: 379.46

Molecular Weight (Monoisotopic): 379.2008

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.25

CX Basic pKa: 1.34

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

2. Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH..  (2012)  Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2.,  3  (12): [PMID:24900432] [10.1021/ml3003346]

3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

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

5. 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]

6. 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(3):

• Scientific Literature
• PubChem BioAssays
• AstraZeneca Deposited Data