ID: ALA2297461

Max Phase: Preclinical

Molecular Formula: C16H16N2O3

Molecular Weight: 284.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccco1

Standard InChI:  InChI=1S/C16H16N2O3/c1-16(2)6-10(19)14-12(7-16)21-15(18)9(8-17)13(14)11-4-3-5-20-11/h3-5,13H,6-7,18H2,1-2H3

Standard InChI Key:  BCWJDLZORIVLIJ-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: 284.31

Molecular Weight (Monoisotopic): 284.1161

AlogP: 2.73

#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: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.19

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