ID: ALA4579572

Max Phase: Preclinical

Molecular Formula: C31H34Cl2F3N7O8S

Molecular Weight: 678.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cl)c(C(=O)Nc2c[nH]nc2C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1Cl.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H33Cl2N7O6S.C2HF3O2/c1-37(2)13-5-8-24(39)33-19-6-4-7-20(16-19)45(42,43)38-14-11-18(12-15-38)34-29(41)27-22(17-32-36-27)35-28(40)25-21(30)9-10-23(44-3)26(25)31;3-2(4,5)1(6)7/h4-10,16-18H,11-15H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b8-5+;

Standard InChI Key:  WMORVFYSMKHKEU-HAAWTFQLSA-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: 678.60

Molecular Weight (Monoisotopic): 677.1590

AlogP: 3.62

#Rotatable Bonds: 11

Polar Surface Area: 165.83

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 3.11

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: -1.66

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