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

ID: ALA5072181

Chembl Id: CHEMBL5072181

PubChem CID: 155765321

Max Phase: Preclinical

Molecular Formula: C28H26Cl2N6O3

Molecular Weight: 565.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)c(Cl)c4)c(C4CC4)nn23)c(OC(=O)[C@@H](N)CCCCN)c1

Standard InChI:  InChI=1S/C28H26Cl2N6O3/c29-19-9-7-17(12-20(19)30)25-26(16-5-6-16)35-36-22(13-24(37)34-27(25)36)18-8-4-15(14-32)11-23(18)39-28(38)21(33)3-1-2-10-31/h4,7-9,11-13,16,21H,1-3,5-6,10,31,33H2,(H,34,37)/t21-/m0/s1

Standard InChI Key:  BTQODWUMTAYHGW-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA5072181

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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: 565.46

Molecular Weight (Monoisotopic): 564.1443

AlogP: 4.77

#Rotatable Bonds: 9

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: 4.06

CX LogD: 1.23

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -0.53

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data