8-(2,4-dimethylpyrimidin-5-yl)-N-[(2-fluoro-6-methoxy-phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine

ID: ALA5178464

PubChem CID: 132256889

Max Phase: Preclinical

Molecular Formula: C20H19FN6O

Molecular Weight: 378.41

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1CNc1ccc(-c2cnc(C)nc2C)c2nncn12

Standard InChI:  InChI=1S/C20H19FN6O/c1-12-15(9-22-13(2)25-12)14-7-8-19(27-11-24-26-20(14)27)23-10-16-17(21)5-4-6-18(16)28-3/h4-9,11,23H,10H2,1-3H3

Standard InChI Key:  OHVGZODROPSVRZ-UHFFFAOYSA-N

Molfile:  

 
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    0.6379    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0633   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5178464

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.41

Molecular Weight (Monoisotopic): 378.1604

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 77.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.08

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.49

References

1. Huang Y, Sendzik M, Zhang J, Gao Z, Sun Y, Wang L, Gu J, Zhao K, Yu Z, Zhang L, Zhang Q, Blanz J, Chen Z, Dubost V, Fang D, Feng L, Fu X, Kiffe M, Li L, Luo F, Luo X, Mi Y, Mistry P, Pearson D, Piaia A, Scheufler C, Terranova R, Weiss A, Zeng J, Zhang H, Zhang J, Zhao M, Dillon MP, Jeay S, Qi W, Moggs J, Pissot-Soldermann C, Li E, Atadja P, Lingel A, Oyang C..  (2022)  Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.,  65  (7.0): [PMID:35352560] [10.1021/acs.jmedchem.1c02148]

Source

Source(1):

• Scientific Literature