3-Acetyl-7-((4-(3-isopropyl-2-methyl-2H-indazol-5-yl)-pyrimidin-2-yl)amino)-4-morpholino-2H-chromen-2-one

ID: ALA4848734

PubChem CID: 162515863

Max Phase: Preclinical

Molecular Formula: C30H30N6O4

Molecular Weight: 538.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O

Standard InChI:  InChI=1S/C30H30N6O4/c1-17(2)27-22-15-19(5-8-24(22)34-35(27)4)23-9-10-31-30(33-23)32-20-6-7-21-25(16-20)40-29(38)26(18(3)37)28(21)36-11-13-39-14-12-36/h5-10,15-17H,11-14H2,1-4H3,(H,31,32,33)

Standard InChI Key:  RVKNONNXSNALJV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848734

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.61

Molecular Weight (Monoisotopic): 538.2329

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 115.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.67

CX Basic pKa: 2.34

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.06

References

1. Huang J, Wang X, Dong R, Liu X, Li H, Zhang T, Xu J, Liu C, Zhang Y, Hou S, Tang W, Lu T, Chen Y..  (2021)  Discovery of N-(4-(3-isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)quinazolin-7-amine as a Novel, Potent, and Oral Cyclin-Dependent Kinase Inhibitor against Haematological Malignancies.,  64  (17.0): [PMID:34415148] [10.1021/acs.jmedchem.1c00271]

Source

Source(1):

• Scientific Literature