ID: ALA1736699

Max Phase: Preclinical

Molecular Formula: C22H27NO6S

Molecular Weight: 433.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O

Standard InChI:  InChI=1S/C22H27NO6S/c1-14(2)10-18(22(24)29-5)23-13-15-11-16(27-3)12-19(28-4)21(15)17-8-6-7-9-20(17)30(23,25)26/h6-9,11-12,14,18H,10,13H2,1-5H3/t18-/m0/s1

Standard InChI Key:  FWSNTOTUZAVUBL-SFHVURJKSA-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: 433.53

Molecular Weight (Monoisotopic): 433.1559

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 82.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays