SID49665460

ID: ALA1410740

Chembl Id: CHEMBL1410740

PubChem CID: 2840507

Max Phase: Preclinical

Molecular Formula: C16H10ClFN2O2

Molecular Weight: 316.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1ccccc1F

Standard InChI:  InChI=1S/C16H10ClFN2O2/c17-11-5-9-14(6-13(11)21)22-16(20)10(7-19)15(9)8-3-1-2-4-12(8)18/h1-6,15,21H,20H2

Standard InChI Key:  OXUFIHYOBGMXJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1410740

   2-Amino-6-chloro-4-(2-fluoro-phenyl)-7-hydroxy-4H-chromene-3-carbonitrile

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: 316.72

Molecular Weight (Monoisotopic): 316.0415

AlogP: 3.40

#Rotatable Bonds: 1

Polar Surface Area: 79.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: 1.70

CX LogP: 3.48

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays