ID: ALA4451930

Max Phase: Preclinical

Molecular Formula: C27H27F3N6O7S

Molecular Weight: 522.59

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H26N6O5S.C2HF3O2/c1-2-22(32)27-19-9-6-10-20(15-19)37(35,36)31-13-11-18(12-14-31)28-25(34)23-21(16-26-30-23)29-24(33)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h2-10,15-16,18H,1,11-14H2,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)

Standard InChI Key:  YKTXQIFTRIRNEW-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: 522.59

Molecular Weight (Monoisotopic): 522.1685

AlogP: 2.37

#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: 10.77

CX Basic pKa: 0.01

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.78

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