SID14741756

ID: ALA2138014

Chembl Id: CHEMBL2138014

PubChem CID: 135512329

Max Phase: Preclinical

Molecular Formula: C29H17N5O6

Molecular Weight: 531.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21

Standard InChI:  InChI=1S/C29H17N5O6/c35-27-19-7-1-2-8-20(19)28(36)26(33-24-12-6-4-10-22(24)31-32-33)25(27)30-17-13-15-18(16-14-17)40-29(37)21-9-3-5-11-23(21)34(38)39/h1-16,36H/b30-25-

Standard InChI Key:  FMAQLVCKRZNGOZ-JVCXMKTPSA-N

Alternative Forms

1. Parent:

   

   ALA2138014

   ---

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: 531.48

Molecular Weight (Monoisotopic): 531.1179

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 149.81

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.43

CX Basic pKa: 0.18

CX LogP: 6.11

CX LogD: 5.10

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays