9-benzyl-5-(furan-2-ylmethylamino)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

ID: ALA4096234

Chembl Id: CHEMBL4096234

Cas Number: 1010897-73-0

PubChem CID: 29111296

Max Phase: Preclinical

Molecular Formula: C22H20N6O

Molecular Weight: 384.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2

Standard InChI Key:  QBTUKQKTXYTWPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4096234

   9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

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: 384.44

Molecular Weight (Monoisotopic): 384.1699

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 82.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.94

CX LogP: 1.71

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.85

References

1. Huang Y, Zhang J, Yu Z, Zhang H, Wang Y, Lingel A, Qi W, Gu J, Zhao K, Shultz MD, Wang L, Fu X, Sun Y, Zhang Q, Jiang X, Zhang J, Zhang C, Li L, Zeng J, Feng L, Zhang C, Liu Y, Zhang M, Zhang L, Zhao M, Gao Z, Liu X, Fang D, Guo H, Mi Y, Gabriel T, Dillon MP, Atadja P, Oyang C..  (2017)  Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy.,  60  (6): [PMID:28092155] [10.1021/acs.jmedchem.6b01576]

2. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL..  (2022)  Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs.,  231  [PMID:35093670] [10.1016/j.ejmech.2022.114144]

3. Liu KL, Zhu K, Zhang H..  (2022)  An overview of the development of EED inhibitors to disable the PRC2 function.,  13  (1.0): [PMID:35224495] [10.1039/d1md00274k]

Source

Source(1):

• Scientific Literature