1-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl)-1,2,3,4-tetrahydroquinoline

ID: ALA5273243

Chembl Id: CHEMBL5273243

Max Phase: Preclinical

Molecular Formula: C20H20N4O2

Molecular Weight: 348.41

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(-c2cc(N3CCCc4ccccc43)ccc2[N+](=O)[O-])n1

Standard InChI:  InChI=1S/C20H20N4O2/c1-14-12-15(2)23(21-14)20-13-17(9-10-19(20)24(25)26)22-11-5-7-16-6-3-4-8-18(16)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3

Standard InChI Key:  IBBXGBXXNJYGSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273243

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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: 348.41

Molecular Weight (Monoisotopic): 348.1586

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 64.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.81

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -2.06

References

1. 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