ID: ALA1642696

Max Phase: Preclinical

Molecular Formula: C22H16N4O9

Molecular Weight: 480.39

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-644770
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O

Standard InChI:  InChI=1S/C22H16N4O9/c1-10(27)11-4-3-5-12(8-11)23-21(31)18(28)16(19(29)22(32)35-2)17-20(30)25-15-9-13(26(33)34)6-7-14(15)24-17/h3-9,16H,1-2H3,(H,23,31)(H,25,30)

Standard InChI Key:  INMFLCGAKDUASY-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: 480.39

Molecular Weight (Monoisotopic): 480.0917

AlogP: 1.48

#Rotatable Bonds: 8

Polar Surface Area: 195.76

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 3.24

CX LogD: 0.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -0.93

References

1. Ambaye ND, Gunzburg MJ, Lim RC, Price JT, Wilce MC, Wilce JA..  (2011)  Benzopyrazine derivatives: A novel class of growth factor receptor bound protein 7 antagonists.,  19  (1): [PMID:21134757] [10.1016/j.bmc.2010.10.030]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays