ID: ALA5277441

Max Phase: Preclinical

Molecular Formula: C16H18N8O2

Molecular Weight: 354.37

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]c(=O)n(C)c3c2)[C@@H](C)n2nnnc2N1C

Standard InChI:  InChI=1S/C16H18N8O2/c1-8-13(9(2)24-15(22(8)3)19-20-21-24)14(25)17-10-5-6-11-12(7-10)23(4)16(26)18-11/h5-7,9H,1-4H3,(H,17,25)(H,18,26)/t9-/m1/s1

Standard InChI Key:  ZJMJQPNFNSEJNN-SECBINFHSA-N

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

Properties

Molecular Weight: 354.37

Molecular Weight (Monoisotopic): 354.1553

AlogP: 0.78

#Rotatable Bonds: 2

Polar Surface Area: 113.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa:

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.91

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