SID492739

ID: ALA1981525

Chembl Id: CHEMBL1981525

PubChem CID: 135483935

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N4O5

Molecular Weight: 451.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C(=N/NC(=O)C(N)=O)c1c(Cl)ccc(Cl)c1O)C1(O)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C19H16Cl2N4O5/c1-8(19(30)9-4-2-3-5-12(9)23-18(19)29)14(24-25-17(28)16(22)27)13-10(20)6-7-11(21)15(13)26/h2-8,26,30H,1H3,(H2,22,27)(H,23,29)(H,25,28)/b24-14-

Standard InChI Key:  XCMZQLSKBKYPEW-OYKKKHCWSA-N

Alternative Forms

1. Parent:

   

   ALA1981525

   ---

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: 451.27

Molecular Weight (Monoisotopic): 450.0498

AlogP: 1.48

#Rotatable Bonds: 4

Polar Surface Area: 154.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.53

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays