ID: ALA4586144

Max Phase: Preclinical

Molecular Formula: C31H32Cl2F3N7O6

Molecular Weight: 612.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H31Cl2N7O4.C2HF3O2/c1-37(2)14-5-9-24(39)33-19-12-10-18(11-13-19)29(42)38-15-4-6-20(17-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)7-3-8-22(25)31;3-2(4,5)1(6)7/h3,5,7-13,16,20H,4,6,14-15,17H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b9-5+;/t20-;/m1./s1

Standard InChI Key:  PXSBWEUAFKSFKU-ACQWBDGOSA-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: 612.52

Molecular Weight (Monoisotopic): 611.1815

AlogP: 4.06

#Rotatable Bonds: 9

Polar Surface Area: 139.53

Molecular Species: BASE

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: 8.80

CX LogP: 3.97

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -1.57

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