ID: ALA4589122

Max Phase: Preclinical

Molecular Formula: C31H34Cl2F3N7O5

Molecular Weight: 598.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CC/C=C/C(=O)Nc1cccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)14-4-3-11-25(39)33-20-7-5-8-21(17-20)38-15-12-19(13-16-38)34-29(41)27-24(18-32-36-27)35-28(40)26-22(30)9-6-10-23(26)31;3-2(4,5)1(6)7/h3,5-11,17-19H,4,12-16H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b11-3+;

Standard InChI Key:  OBLJDNHCDABTPO-KODGKZAJSA-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: 598.53

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: 10.77

CX LogP: 4.53

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.48

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