ID: ALA2297462

Max Phase: Preclinical

Molecular Formula: C17H18N2O3

Molecular Weight: 298.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1

Standard InChI:  InChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3

Standard InChI Key:  PCQNNGXTXMGJNU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 298.34

Molecular Weight (Monoisotopic): 298.1317

AlogP: 3.04

#Rotatable Bonds: 1

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.91

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.25

References

1. Paliwal PK, Jetti SR, Jain S.  (2013)  Green approach towards the facile synthesis of dihydropyrano(c)chromene and pyrano[2,3-d]pyrimidine derivatives and their biological evaluation,  22  (6): [10.1007/s00044-012-0288-3]

Source

Source(1):

• Scientific Literature