ID: ALA4748005

Max Phase: Preclinical

Molecular Formula: C28H31ClN8O

Molecular Weight: 531.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1

Standard InChI:  InChI=1S/C28H31ClN8O/c1-36(2)13-6-10-26(38)33-19-11-12-25(31-15-19)37-14-5-7-20(18-37)34-28-32-17-23(29)27(35-28)22-16-30-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,30H,5,7,13-14,18H2,1-2H3,(H,33,38)(H,32,34,35)/b10-6+/t20-/m1/s1

Standard InChI Key:  BTDWTDGMTNRFHC-CLOLKSBNSA-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: 531.06

Molecular Weight (Monoisotopic): 530.2309

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 102.07

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 4.50

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.45

References

1.  (2020)  Inhibitors of cyclin-dependent kinase 12 (cdk12) and uses thereof, 

2. Jiang B, Jiang J, Kaltheuner IH, Iniguez AB, Anand K, Ferguson FM, Ficarro SB, Seong BKA, Greifenberg AK, Dust S, Kwiatkowski NP, Marto JA, Stegmaier K, Zhang T, Geyer M, Gray NS..  (2021)  Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.,  221  [PMID:33945934] [10.1016/j.ejmech.2021.113481]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data