SID17511215

ID: ALA1969300

Chembl Id: CHEMBL1969300

PubChem CID: 135419650

Max Phase: Preclinical

Molecular Formula: C18H15F4N3O5

Molecular Weight: 429.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O

Standard InChI:  InChI=1S/C18H15F4N3O5/c1-29-13-8-4-5-10(14(13)26)9-23-25-16(28)15(27)24-11-6-2-3-7-12(11)30-18(21,22)17(19)20/h2-9,17,26H,1H3,(H,24,27)(H,25,28)/b23-9+

Standard InChI Key:  SPYQUUZBXVDPJN-NUGSKGIGSA-N

Alternative Forms

1. Parent:

   

   ALA1969300

   ---

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: 429.33

Molecular Weight (Monoisotopic): 429.0948

AlogP: 2.73

#Rotatable Bonds: 7

Polar Surface Area: 109.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: 0.04

CX LogP: 3.20

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays