ID: ALA4592992

Max Phase: Preclinical

Molecular Formula: C27H24Cl2F3N5O7S2

Molecular Weight: 608.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nscc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H23Cl2N5O5S2.C2HF3O2/c1-2-21(33)28-16-5-3-6-17(13-16)39(36,37)32-11-9-15(10-12-32)29-25(35)23-20(14-38-31-23)30-24(34)22-18(26)7-4-8-19(22)27;3-2(4,5)1(6)7/h2-8,13-15H,1,9-12H2,(H,28,33)(H,29,35)(H,30,34);(H,6,7)

Standard InChI Key:  OJGRGCITEBEPEE-UHFFFAOYSA-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: 608.53

Molecular Weight (Monoisotopic): 607.0518

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 137.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.81

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.78

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