ID: ALA1939049

Max Phase: Preclinical

Molecular Formula: C18H20N2O4

Molecular Weight: 328.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC#CCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(7-5-6-12-8-9-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22)

Standard InChI Key:  JGSQJXUOKYUXPA-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: 328.37

Molecular Weight (Monoisotopic): 328.1423

AlogP: 2.40

#Rotatable Bonds: 6

Polar Surface Area: 85.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.69

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: 0.06

References

1. Huang X, Su J, Rao AU, Tang H, Zhou W, Zhu X, Chen X, Liu Z, Huang Y, Degrado S, Xiao D, Qin J, Aslanian R, McKittrick BA, Greenfeder S, Heek Mv, Chintala M, Palani A..  (2012)  SAR studies of C2 ethers of 2H-pyrano[2,3-d]pyrimidine-2,4,7(1H,3H)-triones as nicotinic acid receptor (NAR) agonist.,  22  (2): [PMID:22209457] [10.1016/j.bmcl.2011.12.041]

Source

Source(1):

• Scientific Literature