3-(5-(5-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl)-N-methylpropanamide

ID: ALA4755687

Chembl Id: CHEMBL4755687

PubChem CID: 162655506

Max Phase: Preclinical

Molecular Formula: C24H24FN7O2

Molecular Weight: 461.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)CCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1

Standard InChI:  InChI=1S/C24H24FN7O2/c1-14-16(5-3-15(30-14)4-8-22(33)26-2)19-12-28-24(32-13-29-31-23(19)32)27-11-18-17-9-10-34-21(17)7-6-20(18)25/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,26,33)(H,27,28)

Standard InChI Key:  KHAQTENVDNMYIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755687

   ---

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: 461.50

Molecular Weight (Monoisotopic): 461.1976

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 106.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.22

References

1. 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]

2. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature