SID26659687

ID: ALA1353369

Chembl Id: CHEMBL1353369

PubChem CID: 16681940

Max Phase: Preclinical

Molecular Formula: C24H22N6O8

Molecular Weight: 522.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1

Standard InChI:  InChI=1S/C24H22N6O8/c1-13(2)22(32)26-16-5-3-4-14(6-16)19-10-24(38-27-19)11-20(21(25)31)28(12-24)23(33)15-7-17(29(34)35)9-18(8-15)30(36)37/h3-9,20H,1,10-12H2,2H3,(H2,25,31)(H,26,32)/t20-,24?/m0/s1

Standard InChI Key:  OBVKSHQCPXXGOC-QHELBMECSA-N

Alternative Forms

1. Parent:

   

   ALA1353369

   CID 16681940

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: 522.47

Molecular Weight (Monoisotopic): 522.1499

AlogP: 2.28

#Rotatable Bonds: 7

Polar Surface Area: 200.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.17

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays