ID: ALA3734984

Max Phase: Preclinical

Molecular Formula: C12H14N4O6

Molecular Weight: 310.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](c1c(C)[nH][nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H14N4O6/c1-3-22-11(20)6(5-4(2)15-16-10(5)19)7-8(17)13-12(21)14-9(7)18/h6H,3H2,1-2H3,(H2,15,16,19)(H3,13,14,17,18,21)/t6-/m1/s1

Standard InChI Key:  KMGHDJZVIVBYRS-ZCFIWIBFSA-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: 310.27

Molecular Weight (Monoisotopic): 310.0913

AlogP: -1.21

#Rotatable Bonds: 4

Polar Surface Area: 160.90

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.42

CX Basic pKa:

CX LogP: -1.72

CX LogD: -2.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -0.61

References

1. Bihani M, Bora PP, Verma AK, Baruah R, Boruah HP, Bez G..  (2015)  PPL catalyzed four-component PASE synthesis of 5-monosubstituted barbiturates: Structure and pharmacological properties.,  25  (24): [PMID:26546212] [10.1016/j.bmcl.2015.10.088]

Source

Source(1):

• Scientific Literature