ID: ALA3735501

Max Phase: Preclinical

Molecular Formula: C15H13N5O6

Molecular Weight: 359.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H13N5O6/c1-6-9(14(23)19-18-6)10(7-4-2-3-5-8(7)20(25)26)11-12(21)16-15(24)17-13(11)22/h2-5,10H,1H3,(H2,18,19,23)(H3,16,17,21,22,24)/t10-/m1/s1

Standard InChI Key:  PODZEJNBYMKCKW-SNVBAGLBSA-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: 359.30

Molecular Weight (Monoisotopic): 359.0866

AlogP: 0.18

#Rotatable Bonds: 4

Polar Surface Area: 177.74

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.19

CX Basic pKa:

CX LogP: -0.08

CX LogD: -1.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -0.87

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