2-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzoic acid

ID: ALA4535743

Chembl Id: CHEMBL4535743

Cas Number: 51517-45-4

PubChem CID: 103891

Max Phase: Preclinical

Molecular Formula: C28H16O5

Molecular Weight: 432.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12

Standard InChI:  InChI=1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)

Standard InChI Key:  LFZLBQHTPRXHSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535743

   2-(11-Hydroxy-3-oxo-3H-dibenzo[C,H]xanthen-7-YL)benzoic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.43

Molecular Weight (Monoisotopic): 432.0998

AlogP: 6.32

#Rotatable Bonds: 2

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 4.19

CX LogD: 0.85

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 0.55

References

1.  (2016)  Sos1 inhibitors for cancer treatment, 

Source

Source(1):

• Patent Bioactivity Data