N-(4-(3-isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)quinazolin-7-amine

ID: ALA4856177

PubChem CID: 164610267

Max Phase: Preclinical

Molecular Formula: C29H32N8

Molecular Weight: 492.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C

Standard InChI:  InChI=1S/C29H32N8/c1-19(2)28-23-17-20(5-8-25(23)34-36(28)4)24-9-11-31-29(33-24)32-21-6-7-22-26(18-21)30-12-10-27(22)37-15-13-35(3)14-16-37/h5-12,17-19H,13-16H2,1-4H3,(H,31,32,33)

Standard InChI Key:  NBSJZWFDNFWQDN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4856177

   ---

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: 492.63

Molecular Weight (Monoisotopic): 492.2750

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 75.00

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa: 8.94

CX LogP: 5.20

CX LogD: 3.49

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.32

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