SID57264490

ID: ALA1553368

Chembl Id: CHEMBL1553368

Cas Number: 62669-70-9

PubChem CID: 16211830

Max Phase: Preclinical

Molecular Formula: C21H19ClN2O4

Molecular Weight: 344.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12.Cl.O

Standard InChI:  InChI=1S/C21H16N2O3.ClH.H2O/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;;/h2-11,22H,23H2,1H3;1H;1H2

Standard InChI Key:  SEXIURXGNASJRB-UHFFFAOYSA-N

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: 344.37

Molecular Weight (Monoisotopic): 344.1161

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.70

CX LogP: 2.85

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: 0.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays