ID: ALA5201583

Max Phase: Preclinical

Molecular Formula: C27H30F2N6O5S

Molecular Weight: 588.64

Representations

Canonical SMILES:  CCN1C(=O)COc2c(CN3CCN(S(C)(=O)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21

Standard InChI:  InChI=1S/C27H30F2N6O5S/c1-4-35-22-13-19(31-27-30-14-21(29)25(32-27)20-6-5-18(28)12-23(20)39-2)11-17(26(22)40-16-24(35)36)15-33-7-9-34(10-8-33)41(3,37)38/h5-6,11-14H,4,7-10,15-16H2,1-3H3,(H,30,31,32)

Standard InChI Key:  BRMDAMYZBOCCKU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 588.64

Molecular Weight (Monoisotopic): 588.1966

AlogP: 3.00

#Rotatable Bonds: 8

Polar Surface Area: 117.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.31

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -1.66

References

1. 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