ID: ALA4566167

Max Phase: Preclinical

Molecular Formula: C27H24F6N6O7S

Molecular Weight: 576.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(F)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H23F3N6O5S.C2HF3O2/c1-2-21(35)30-16-4-3-5-17(12-16)40(38,39)34-8-6-15(7-9-34)31-25(37)23-20(13-29-33-23)32-24(36)22-18(27)10-14(26)11-19(22)28;3-2(4,5)1(6)7/h2-5,10-13,15H,1,6-9H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)

Standard InChI Key:  OTDDRAKRIQKKHH-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: 576.56

Molecular Weight (Monoisotopic): 576.1403

AlogP: 2.79

#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: 10.73

CX Basic pKa: 0.01

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.89

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