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

ID: ALA5085035

Chembl Id: CHEMBL5085035

PubChem CID: 156030879

Max Phase: Preclinical

Molecular Formula: C26H21Cl2F3N6O3

Molecular Weight: 593.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H21Cl2F3N6O3/c27-16-7-5-14(10-17(16)28)22-23(26(29,30)31)36-37-19(11-21(38)35-24(22)37)15-6-4-13(12-33)9-20(15)40-25(39)18(34)3-1-2-8-32/h4-7,9-11,18H,1-3,8,32,34H2,(H,35,38)/t18-/m0/s1

Standard InChI Key:  IQUGKIJNVNWMTM-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5085035

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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: 593.39

Molecular Weight (Monoisotopic): 592.1004

AlogP: 4.92

#Rotatable Bonds: 8

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: 12.59

CX Basic pKa: 10.20

CX LogP: 4.42

CX LogD: 1.59

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.71

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data