SID26661544

ID: ALA1353738

Chembl Id: CHEMBL1353738

PubChem CID: 2545377

Max Phase: Preclinical

Molecular Formula: C24H20N2O6S2

Molecular Weight: 496.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1

Standard InChI:  InChI=1S/C24H20N2O6S2/c1-32-13-6-7-16(27)15(9-13)21(30)12-8-18(33-11-19(28)29)22-25-23-20(24(31)26(22)10-12)14-4-2-3-5-17(14)34-23/h6-10,27H,2-5,11H2,1H3,(H,28,29)

Standard InChI Key:  VVQZEWVOOOTEQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1353738

   2-[[6-(2-Hydroxy-5-methoxybenzoyl)-9-oxo-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl]sulfanyl]acetic acid

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: 496.57

Molecular Weight (Monoisotopic): 496.0763

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 118.20

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.53

CX Basic pKa: 1.09

CX LogP: 4.55

CX LogD: 0.96

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays