SID49668562

ID: ALA1469444

Chembl Id: CHEMBL1469444

PubChem CID: 2917512

Max Phase: Preclinical

Molecular Formula: C15H15N3O4

Molecular Weight: 301.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O

Standard InChI:  InChI=1S/C15H15N3O4/c1-17-11-7-4-8-12(19)13(11)14(16-15(17)20)9-5-2-3-6-10(9)18(21)22/h2-3,5-6,14H,4,7-8H2,1H3,(H,16,20)

Standard InChI Key:  RMXWBTFGOFPWHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1469444

   1-methyl-4-(2-nitrophenyl)-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione

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

Calculated Properties

Molecular Weight: 301.30

Molecular Weight (Monoisotopic): 301.1063

AlogP: 2.30

#Rotatable Bonds: 2

Polar Surface Area: 92.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays