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

ID: ALA5074937

Chembl Id: CHEMBL5074937

PubChem CID: 137549019

Max Phase: Preclinical

Molecular Formula: C31H30ClN5O3

Molecular Weight: 556.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)Oc1ccccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12

Standard InChI:  InChI=1S/C31H30ClN5O3/c32-22-15-13-21(14-16-22)29-25(18-20-8-2-1-3-9-20)36-37-26(19-28(38)35-30(29)37)23-10-4-5-12-27(23)40-31(39)24(34)11-6-7-17-33/h1-5,8-10,12-16,19,24H,6-7,11,17-18,33-34H2,(H,35,38)/t24-/m0/s1

Standard InChI Key:  XGGFEUOWSNBQEE-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5074937

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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: 556.07

Molecular Weight (Monoisotopic): 555.2037

AlogP: 4.96

#Rotatable Bonds: 10

Polar Surface Area: 128.50

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 10.20

CX LogP: 4.66

CX LogD: 1.83

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.29

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data