ID: ALA4576258

Max Phase: Preclinical

Molecular Formula: C31H34Cl2F3N7O5

Molecular Weight: 598.54

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)15-4-3-8-25(39)33-19-9-11-21(12-10-19)38-16-13-20(14-17-38)34-29(41)27-24(18-32-36-27)35-28(40)26-22(30)6-5-7-23(26)31;3-2(4,5)1(6)7/h3,5-12,18,20H,4,13-17H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b8-3+;

Standard InChI Key:  YQXSUGDQHZEAKD-DCDCITSCSA-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: 598.54

Molecular Weight (Monoisotopic): 597.2022

AlogP: 4.81

#Rotatable Bonds: 10

Polar Surface Area: 122.46

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 9.45

CX LogP: 4.53

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.44

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