ID: ALA4535078

Max Phase: Preclinical

Molecular Formula: C28H28ClF3N6O8S

Molecular Weight: 587.06

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3OC)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H27ClN6O6S.C2HF3O2/c1-3-22(34)29-17-6-4-7-18(14-17)40(37,38)33-12-10-16(11-13-33)30-26(36)24-20(15-28-32-24)31-25(35)23-19(27)8-5-9-21(23)39-2;3-2(4,5)1(6)7/h3-9,14-16H,1,10-13H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)

Standard InChI Key:  ZZNRPLKFYYMHKG-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: 587.06

Molecular Weight (Monoisotopic): 586.1401

AlogP: 3.03

#Rotatable Bonds: 9

Polar Surface Area: 162.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 0.01

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.76

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