ID: ALA5075047

Max Phase: Preclinical

Molecular Formula: C24H27ClF2N6O2

Molecular Weight: 504.97

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1[C@@H]1CC1(F)F

Standard InChI:  InChI=1S/C24H27ClF2N6O2/c1-13-19(10-29-33(13)22-8-24(22,26)27)31-23-28-9-15-6-17(25)16(7-18(15)30-23)14-2-4-32(5-3-14)20-11-35-12-21(20)34/h6-7,9-10,14,20-22,34H,2-5,8,11-12H2,1H3,(H,28,30,31)/t20-,21+,22-/m1/s1

Standard InChI Key:  FMKVFRKEOSUZOG-BHIFYINESA-N

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

Properties

Molecular Weight: 504.97

Molecular Weight (Monoisotopic): 504.1852

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.60

CX Basic pKa: 7.48

CX LogP: 3.33

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -0.63

References

1. Keylor MH, Gulati A, Kattar SD, Johnson RE, Chau RW, Margrey KA, Ardolino MJ, Zarate C, Poremba KE, Simov V, Morriello GJ, Acton JJ, Pio B, Yan X, Palte RL, McMinn SE, Nogle L, Lesburg CA, Adpressa D, Lin S, Neelamkavil S, Liu P, Su J, Hegde LG, Woodhouse JD, Faltus R, Xiong T, Ciaccio PJ, Piesvaux J, Otte KM, Wood HB, Kennedy ME, Bennett DJ, DiMauro EF, Fell MJ, Fuller PH..  (2022)  Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.,  65  (1.0): [PMID:34967623] [10.1021/acs.jmedchem.1c01968]

Source

Source(1):

• Scientific Literature