[5-chloro-2-[3-(4-chlorophenyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]phenyl](2S)-2,6-diaminohexanoate

ID: ALA5079439

Chembl Id: CHEMBL5079439

PubChem CID: 137549014

Max Phase: Preclinical

Molecular Formula: C25H22Cl2F3N5O3

Molecular Weight: 568.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)Oc1cc(Cl)ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12

Standard InChI:  InChI=1S/C25H22Cl2F3N5O3/c26-14-6-4-13(5-7-14)21-22(25(28,29)30)34-35-18(12-20(36)33-23(21)35)16-9-8-15(27)11-19(16)38-24(37)17(32)3-1-2-10-31/h4-9,11-12,17H,1-3,10,31-32H2,(H,33,36)/t17-/m0/s1

Standard InChI Key:  RJQVZFODJNBJNV-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5079439

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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

Calculated Properties

Molecular Weight: 568.38

Molecular Weight (Monoisotopic): 567.1052

AlogP: 5.04

#Rotatable Bonds: 8

Polar Surface Area: 128.50

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.60

CX Basic pKa: 10.20

CX LogP: 4.56

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.45

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data