ID: ALA1642697

Max Phase: Preclinical

Molecular Formula: C21H13N5O8

Molecular Weight: 463.36

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-646820
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)C(=O)C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2nc1O

Standard InChI:  InChI=1S/C21H13N5O8/c1-34-21(31)18(28)15(16-19(29)24-13-5-3-2-4-12(13)23-16)17(27)20(30)25-14-8-11(26(32)33)7-6-10(14)9-22/h2-8,15H,1H3,(H,24,29)(H,25,30)

Standard InChI Key:  OYEVJXYVCCCANN-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: 463.36

Molecular Weight (Monoisotopic): 463.0764

AlogP: 1.15

#Rotatable Bonds: 7

Polar Surface Area: 202.48

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.25

CX Basic pKa: 0.48

CX LogP: 3.54

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -1.12

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