ID: ALA4586749

Max Phase: Preclinical

Molecular Formula: C27H25Cl2F3N6O7S

Molecular Weight: 591.48

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H24Cl2N6O5S.C2HF3O2/c1-2-21(34)29-15-6-8-17(9-7-15)39(37,38)33-12-10-16(11-13-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)4-3-5-19(22)27;3-2(4,5)1(6)7/h2-9,14,16H,1,10-13H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)

Standard InChI Key:  UHKHXAKEYSWULX-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: 591.48

Molecular Weight (Monoisotopic): 590.0906

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 153.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 0.01

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.77

References

1. Ferguson FM, Doctor ZM, Ficarro SB, Marto JA, Kim ND, Sim T, Gray NS..  (2019)  Synthesis and structure activity relationships of a series of 4-amino-1H-pyrazoles as covalent inhibitors of CDK14.,  29  (15): [PMID:31175010] [10.1016/j.bmcl.2019.05.024]

Source

Source(1):

• Scientific Literature