SID24840292

ID: ALA1408460

Chembl Id: CHEMBL1408460

PubChem CID: 16196930

Max Phase: Preclinical

Molecular Formula: C25H33N3O8S

Molecular Weight: 445.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCCCN1CCOCC1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C23H31N3O4S.C2H2O4/c1-3-30-23(28)20-19(18-8-5-4-6-9-18)16-31-22(20)25-21(27)17(2)24-10-7-11-26-12-14-29-15-13-26;3-1(4)2(5)6/h4-6,8-9,16-17,24H,3,7,10-15H2,1-2H3,(H,25,27);(H,3,4)(H,5,6)

Standard InChI Key:  KQFYHRRRDOSWKM-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

Calculated Properties

Molecular Weight: 445.59

Molecular Weight (Monoisotopic): 445.2035

AlogP: 3.23

#Rotatable Bonds: 10

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.29

CX Basic pKa: 8.30

CX LogP: 3.64

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays