ID: ALA3392333

Max Phase: Preclinical

Molecular Formula: C20H19NO7S

Molecular Weight: 417.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)cc1

Standard InChI:  InChI=1S/C20H19NO7S/c1-28-15-6-2-14(3-7-15)12-21-17(11-20(24)25)16-8-4-13(5-9-19(22)23)10-18(16)29(21,26)27/h2-10,17H,11-12H2,1H3,(H,22,23)(H,24,25)/b9-5+/t17-/m0/s1

Standard InChI Key:  DXOZRXIVNDLWQD-MPNRVQBSSA-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: 417.44

Molecular Weight (Monoisotopic): 417.0882

AlogP: 2.51

#Rotatable Bonds: 7

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa:

CX LogP: 2.28

CX LogD: -4.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays