ID: ALA4781627

Max Phase: Preclinical

Molecular Formula: C21H16N4O3

Molecular Weight: 372.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2oc1=O

Standard InChI:  InChI=1S/C21H16N4O3/c1-12-16-6-5-15(10-18(16)28-20(27)19(12)13(2)26)24-21-23-9-7-17(25-21)14-4-3-8-22-11-14/h3-11H,1-2H3,(H,23,24,25)

Standard InChI Key:  QNFBTXLSIOCFSM-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: 372.38

Molecular Weight (Monoisotopic): 372.1222

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 97.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa: 4.26

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.02

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. Wang X, Liu X, Huang J, Liu C, Li H, Wang C, Hong Q, Lei Y, Xia J, Yu Z, Dong R, Xu J, Tu Z, Duan C, Li S, Lu T, Tang W, Chen Y..  (2022)  Discovery of 2H-benzo[b][1,4]oxazin-3(4H)-one derivatives as potent and selective CDK9 inhibitors that enable transient target engagement for the treatment of hematologic malignancies.,  238  [PMID:35605362] [10.1016/j.ejmech.2022.114461]

Source

Source(1):

• Scientific Literature