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

ID: ALA5093094

Chembl Id: CHEMBL5093094

PubChem CID: 137549052

Max Phase: Preclinical

Molecular Formula: C31H29ClFN5O3

Molecular Weight: 574.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)Oc1cc(F)ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12

Standard InChI:  InChI=1S/C31H29ClFN5O3/c32-21-11-9-20(10-12-21)29-25(16-19-6-2-1-3-7-19)37-38-26(18-28(39)36-30(29)38)23-14-13-22(33)17-27(23)41-31(40)24(35)8-4-5-15-34/h1-3,6-7,9-14,17-18,24H,4-5,8,15-16,34-35H2,(H,36,39)/t24-/m0/s1

Standard InChI Key:  OPYNOLAHBILVTC-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5093094

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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: 574.06

Molecular Weight (Monoisotopic): 573.1943

AlogP: 5.10

#Rotatable Bonds: 10

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: 12.68

CX Basic pKa: 10.20

CX LogP: 4.80

CX LogD: 1.97

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -0.49

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data