(4-((4-Ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone

ID: ALA4794578

Chembl Id: CHEMBL4794578

Cas Number: 1802525-61-6

PubChem CID: 118286428

Max Phase: Preclinical

Molecular Formula: C20H23N5O4

Molecular Weight: 397.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12

Standard InChI:  InChI=1S/C20H23N5O4/c1-3-29-18-14-6-7-21-17(14)23-20(24-18)22-15-5-4-13(12-16(15)27-2)19(26)25-8-10-28-11-9-25/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,23,24)

Standard InChI Key:  OTTOCUYGSZUQOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794578

   LRRK2 inhibitor 1

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: 397.44

Molecular Weight (Monoisotopic): 397.1750

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 101.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.84

CX Basic pKa: 4.70

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.55

References

1. Ding X,Stasi LP,Ho MH,Zhao B,Wang H,Long K,Xu Q,Sang Y,Sun C,Hu H,Yu H,Wan Z,Wang L,Edge C,Liu Q,Li Y,Dong K,Guan X,Tattersall FD,Reith AD,Ren F.  (2018)  Discovery of 4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amines as potent, selective and orally bioavailable LRRK2 inhibitors.,  28  (9.0): [PMID:29588215] [10.1016/j.bmcl.2018.03.045]

Source

Source(1):

• Scientific Literature