ID: ALA4788347

Max Phase: Preclinical

Molecular Formula: C26H22F2N4O5

Molecular Weight: 508.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F

Standard InChI:  InChI=1S/C26H22F2N4O5/c1-14(33)22-24(32-7-9-36-10-8-32)18-6-4-16(12-21(18)37-25(22)34)30-26-29-13-19(28)23(31-26)17-5-3-15(27)11-20(17)35-2/h3-6,11-13H,7-10H2,1-2H3,(H,29,30,31)

Standard InChI Key:  RDOKVGWGKMHBMG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 508.48

Molecular Weight (Monoisotopic): 508.1558

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 106.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.97

CX Basic pKa: 0.43

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.08

References

1. Xu J,Li H,Wang X,Huang J,Li S,Liu C,Dong R,Zhu G,Duan C,Jiang F,Zhang Y,Zhu Y,Zhang T,Chen Y,Tang W,Lu T.  (2020)  Discovery of coumarin derivatives as potent and selective cyclin-dependent kinase 9 (CDK9) inhibitors with high antitumour activity.,  200  [PMID:32447197] [10.1016/j.ejmech.2020.112424]

2. 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