4-cyclohexyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

ID: ALA5203545

PubChem CID: 168293237

Max Phase: Preclinical

Molecular Formula: C35H45N5O3

Molecular Weight: 583.78

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cc3c2OCCN3C2CCCCC2)c(=O)[nH]1

Standard InChI:  InChI=1S/C35H45N5O3/c1-24-19-25(2)37-35(42)31(24)22-36-34(41)30-20-28(21-32-33(30)43-18-17-40(32)29-7-5-4-6-8-29)27-11-9-26(10-12-27)23-39-15-13-38(3)14-16-39/h9-12,19-21,29H,4-8,13-18,22-23H2,1-3H3,(H,36,41)(H,37,42)

Standard InChI Key:  XCIZQFHXHRURGG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203545

   ---

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: 583.78

Molecular Weight (Monoisotopic): 583.3522

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 8.15

CX LogP: 4.16

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.41

Np Likeness Score: -1.14

References

1. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(1):

• Scientific Literature