4-imino-2-(4-isopropoxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinoline-3-carbonitrile

ID: ALA5269781

Chembl Id: CHEMBL5269781

Max Phase: Preclinical

Molecular Formula: C25H23N3O4

Molecular Weight: 429.48

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C

Standard InChI:  InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3

Standard InChI Key:  LVLOUZWLCDLTGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269781

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Molecule Features

Natural Product: Yes

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: 429.48

Molecular Weight (Monoisotopic): 429.1689

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 89.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: 3.15

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -0.22

References

1. Tomassi S, Romanelli A, Zwergel C, Valente S, Mai A..  (2021)  Polycomb Repressive Complex 2 Modulation through the Development of EZH2-EED Interaction Inhibitors and EED Binders.,  64  (16.0): [PMID:34351144] [10.1021/acs.jmedchem.1c00226]

2. 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