ID: ALA1433789

Max Phase: Preclinical

Molecular Formula: C22H22N2O10

Molecular Weight: 474.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C22H22N2O10/c25-13-1-3-15(17(27)9-13)21(31)33-11-19(29)23-5-7-24(8-6-23)20(30)12-34-22(32)16-4-2-14(26)10-18(16)28/h1-4,9-10,25-28H,5-8,11-12H2

Standard InChI Key:  LIJGFSUQQHIVKT-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

Properties

Molecular Weight: 474.42

Molecular Weight (Monoisotopic): 474.1274

AlogP: 0.19

#Rotatable Bonds: 6

Polar Surface Area: 174.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.27

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays