SID99359812

ID: ALA1906617

Chembl Id: CHEMBL1906617

PubChem CID: 5384288

Max Phase: Preclinical

Molecular Formula: C23H26N2O6S

Molecular Weight: 342.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C19H22N2O2S.C4H4O4/c1-12-11-14(23-4)17(20-9-10-21(2)3)16-18(22)13-7-5-6-8-15(13)24-19(12)16;5-3(6)1-2-4(7)8/h5-8,11,20H,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  REHIDBKFPHFTPN-WLHGVMLRSA-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

Calculated Properties

Molecular Weight: 342.46

Molecular Weight (Monoisotopic): 342.1402

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 4.15

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays