4,5,7,7-Tetramethyl-N-(3-phenyl-1H-indazol-5-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

ID: ALA5280373

Chembl Id: CHEMBL5280373

Max Phase: Preclinical

Molecular Formula: C22H22N8O

Molecular Weight: 414.47

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C

Standard InChI:  InChI=1S/C22H22N8O/c1-13-18(22(2,3)30-21(29(13)4)26-27-28-30)20(31)23-15-10-11-17-16(12-15)19(25-24-17)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,23,31)(H,24,25)

Standard InChI Key:  KHSAHYKLUPESPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280373

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.47

Molecular Weight (Monoisotopic): 414.1917

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 1.76

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.54

References

1. Garofalo AW, Bright J, De Lombaert S, Toda AMA, Zobel K, Andreotti D, Beato C, Bernardi S, Budassi F, Caberlotto L, Gao P, Griffante C, Liu X, Mengatto L, Migliore M, Sabbatini FM, Sava A, Serra E, Vincetti P, Zhang M, Carlisle HJ..  (2020)  Selective Inhibitors of G2019S-LRRK2 Kinase Activity.,  63  (23.0): [PMID:33197196] [10.1021/acs.jmedchem.0c01243]

Source

Source(1):

• Scientific Literature