ID: ALA1610242

Max Phase: Preclinical

Molecular Formula: C21H21N3O5S

Molecular Weight: 427.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)c1

Standard InChI:  InChI=1S/C21H21N3O5S/c1-27-14-5-2-4-13(8-14)11-22-19(25)6-3-7-24-20(26)15-9-17-18(29-12-28-17)10-16(15)23-21(24)30/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,22,25)(H,23,30)

Standard InChI Key:  JOSUAWPUTPCPGS-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: 427.48

Molecular Weight (Monoisotopic): 427.1202

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 94.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.89

CX Basic pKa:

CX LogP: 3.12

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays