ID: ALA5192635

Max Phase: Preclinical

Molecular Formula: C19H16N6O

Molecular Weight: 344.38

Representations

Canonical SMILES:  c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2

Standard InChI:  InChI=1S/C19H16N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-5,7-8,11-12H,6,9-10H2,(H,21,22)

Standard InChI Key:  ADDFHWGEAOKELS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 344.38

Molecular Weight (Monoisotopic): 344.1386

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 77.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.29

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.11

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