ID: ALA1642693

Max Phase: Preclinical

Molecular Formula: C29H21N3O8

Molecular Weight: 539.50

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-648605
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(C)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O

Standard InChI:  InChI=1S/C29H21N3O8/c1-15(33)18-10-6-7-11-19(18)31-28(38)25(35)22(26(36)29(39)40-2)23-27(37)32-21-14-17(12-13-20(21)30-23)24(34)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H,31,38)(H,32,37)

Standard InChI Key:  PAGWXNAUMPSWID-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: 539.50

Molecular Weight (Monoisotopic): 539.1329

AlogP: 2.80

#Rotatable Bonds: 9

Polar Surface Area: 169.69

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 0.04

CX LogP: 5.41

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.56

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