1-Methyl-3-(4-{[3-(pyridin-4-yl)pyrazin-2-yl]oxy}phenyl)-1H-pyrrolo[3,2-b]pyridine

ID: ALA3315042

Chembl Id: CHEMBL3315042

PubChem CID: 90718236

Max Phase: Preclinical

Molecular Formula: C23H17N5O

Molecular Weight: 379.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21

Standard InChI:  InChI=1S/C23H17N5O/c1-28-15-19(22-20(28)3-2-10-25-22)16-4-6-18(7-5-16)29-23-21(26-13-14-27-23)17-8-11-24-12-9-17/h2-15H,1H3

Standard InChI Key:  SWHQBIRUZBZCMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3315042

   1-Methyl-3-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]pyridine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.42

Molecular Weight (Monoisotopic): 379.1433

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.22

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -0.80

References

1. Das S, Shelke DE, Harde RL, Avhad VB, Khairatkar-Joshi N, Gullapalli S, Gupta PK, Gandhi MN, Bhateja DK, Bajpai M, Joshi AA, Marathe MY, Gudi GS, Jadhav SB, Mahat MY, Thomas A..  (2014)  Design, synthesis and pharmacological evaluation of novel polycyclic heteroarene ethers as PDE10A inhibitors: part II.,  24  (15): [PMID:24980052] [10.1016/j.bmcl.2014.06.028]

Source

Source(1):

• Scientific Literature