(2-Phenyl-4-(pyridin-3-yl)quinazolin-7-yl)(piperidin-1-yl)methanone

ID: ALA5219719

Chembl Id: CHEMBL5219719

PubChem CID: 146476163

Max Phase: Preclinical

Molecular Formula: C25H22N4O

Molecular Weight: 394.48

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(-c3cccnc3)nc(-c3ccccc3)nc2c1)N1CCCCC1

Standard InChI:  InChI=1S/C25H22N4O/c30-25(29-14-5-2-6-15-29)19-11-12-21-22(16-19)27-24(18-8-3-1-4-9-18)28-23(21)20-10-7-13-26-17-20/h1,3-4,7-13,16-17H,2,5-6,14-15H2

Standard InChI Key:  NCDBQQVDXHCGGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219719

   ---

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

Calculated Properties

Molecular Weight: 394.48

Molecular Weight (Monoisotopic): 394.1794

AlogP: 4.98

#Rotatable Bonds: 3

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.23

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.52

References

1. Hu B, Toda K, Wang X, Antczak MI, Smith J, Geboers S, Nishikawa G, Li H, Dawson D, Fink S, Desai AB, Williams NS, Markowitz SD, Ready JM..  (2022)  Orally Bioavailable Quinoxaline Inhibitors of 15-Prostaglandin Dehydrogenase (15-PGDH) Promote Tissue Repair and Regeneration.,  65  (22.0): [PMID:36322935] [10.1021/acs.jmedchem.2c01299]

Source

Source(1):

• Scientific Literature