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

ID: ALA5088506

Chembl Id: CHEMBL5088506

PubChem CID: 137549051

Max Phase: Preclinical

Molecular Formula: C32H29ClN6O3

Molecular Weight: 581.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(OC(=O)[C@@H](N)CCCCN)c1

Standard InChI:  InChI=1S/C32H29ClN6O3/c33-23-12-10-22(11-13-23)30-26(16-20-6-2-1-3-7-20)38-39-27(18-29(40)37-31(30)39)24-14-9-21(19-35)17-28(24)42-32(41)25(36)8-4-5-15-34/h1-3,6-7,9-14,17-18,25H,4-5,8,15-16,34,36H2,(H,37,40)/t25-/m0/s1

Standard InChI Key:  BBUQXVIYKGWGLH-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA5088506

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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: 581.08

Molecular Weight (Monoisotopic): 580.1990

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 152.29

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 10.20

CX LogP: 4.52

CX LogD: 1.69

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.51

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data