ID: ALA5282583

Max Phase: Preclinical

Molecular Formula: C21H23N7O

Molecular Weight: 389.46

Representations

Canonical SMILES:  CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C1

Standard InChI:  InChI=1S/C21H23N7O/c1-21(2,29)16-6-8-27(12-16)19-10-20(23-13-22-19)28-18-9-14(17-5-7-24-26-17)3-4-15(18)11-25-28/h3-5,7,9-11,13,16,29H,6,8,12H2,1-2H3,(H,24,26)/t16-/m1/s1

Standard InChI Key:  GRARLYUCKQLJEU-MRXNPFEDSA-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: 389.46

Molecular Weight (Monoisotopic): 389.1964

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 95.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.88

CX Basic pKa: 4.81

CX LogP: 2.40

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.38

References

1. Candito DA, Simov V, Gulati A, Kattar S, Chau RW, Lapointe BT, Methot JL, DeMong DE, Graham TH, Kurukulasuriya R, Keylor MH, Tong L, Morriello GJ, Acton JJ, Pio B, Liu W, Scott JD, Ardolino MJ, Martinot TA, Maddess ML, Yan X, Gunaydin H, Palte RL, McMinn SE, Nogle L, Yu H, Minnihan EC, Lesburg CA, Liu P, Su J, Hegde LG, Moy LY, Woodhouse JD, Faltus R, Xiong T, Ciaccio P, Piesvaux JA, Otte KM, Kennedy ME, Bennett DJ, DiMauro EF, Fell MJ, Neelamkavil S, Wood HB, Fuller PH, Ellis JM..  (2022)  Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1H-Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.,  65  (24.0): [PMID:36475697] [10.1021/acs.jmedchem.2c01605]

Source

Source(1):

• Scientific Literature