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

ID: ALA5081486

Chembl Id: CHEMBL5081486

PubChem CID: 137549053

Max Phase: Preclinical

Molecular Formula: C32H32ClN5O3

Molecular Weight: 570.09

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H32ClN5O3/c1-20-10-15-24(28(17-20)41-32(40)25(35)9-5-6-16-34)27-19-29(39)36-31-30(22-11-13-23(33)14-12-22)26(37-38(27)31)18-21-7-3-2-4-8-21/h2-4,7-8,10-15,17,19,25H,5-6,9,16,18,34-35H2,1H3,(H,36,39)/t25-/m0/s1

Standard InChI Key:  KQVWYSUURGEGMH-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA5081486

   ---

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: 570.09

Molecular Weight (Monoisotopic): 569.2194

AlogP: 5.27

#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: 5.17

CX LogD: 2.34

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -0.32

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data