2-[5-[(3-ethoxy-2-pyridyl)methyl]-3-pyridyl]-N-[(3S)-tetrahydrofuran-3-yl]pyrimidine-5-carboxamide

ID: ALA4456029

Chembl Id: CHEMBL4456029

PubChem CID: 155524798

Max Phase: Preclinical

Molecular Formula: C22H23N5O3

Molecular Weight: 405.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1

Standard InChI:  InChI=1S/C22H23N5O3/c1-2-30-20-4-3-6-24-19(20)9-15-8-16(11-23-10-15)21-25-12-17(13-26-21)22(28)27-18-5-7-29-14-18/h3-4,6,8,10-13,18H,2,5,7,9,14H2,1H3,(H,27,28)/t18-/m0/s1

Standard InChI Key:  QYZQUQSZHMZLED-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4456029

   ---

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: 405.46

Molecular Weight (Monoisotopic): 405.1801

AlogP: 2.44

#Rotatable Bonds: 7

Polar Surface Area: 99.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 4.77

CX LogP: 0.95

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.82

References

1. Romero FA, Jones CT, Xu Y, Fenaux M, Halcomb RL..  (2020)  The Race to Bash NASH: Emerging Targets and Drug Development in a Complex Liver Disease.,  63  (10): [PMID:31930920] [10.1021/acs.jmedchem.9b01701]

Source

Source(1):

• Scientific Literature