ID: ALA4561393

Max Phase: Preclinical

Molecular Formula: C36H36Cl2F3N7O7S

Molecular Weight: 724.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]c(-c4ccccc4)c3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H35Cl2N7O5S.C2HF3O2/c1-42(2)18-8-15-28(44)37-24-11-6-12-25(21-24)49(47,48)43-19-16-23(17-20-43)38-34(46)32-31(30(40-41-32)22-9-4-3-5-10-22)39-33(45)29-26(35)13-7-14-27(29)36;3-2(4,5)1(6)7/h3-15,21,23H,16-20H2,1-2H3,(H,37,44)(H,38,46)(H,39,45)(H,40,41);(H,6,7)/b15-8+;

Standard InChI Key:  YYQZQBAELRXTSM-TWNLEINFSA-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: 724.67

Molecular Weight (Monoisotopic): 723.1797

AlogP: 5.28

#Rotatable Bonds: 11

Polar Surface Area: 156.60

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.68

CX Basic pKa: 9.05

CX LogP: 4.25

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -1.52

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