SID50106018

ID: ALA1414236

Chembl Id: CHEMBL1414236

PubChem CID: 11957491

Max Phase: Preclinical

Molecular Formula: C18H16N8Na2O7S3

Molecular Weight: 554.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.[Na+].[Na+]

Standard InChI:  InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/q;2*+1/p-2/b24-8-;;/t9-,15?;;/m1../s1

Standard InChI Key:  FDRNWTJTHBSPMW-PHCXSBOASA-L

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: 554.59

Molecular Weight (Monoisotopic): 554.0461

AlogP: -1.20

#Rotatable Bonds: 8

Polar Surface Area: 215.22

Molecular Species: ACID

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.72

CX Basic pKa: 3.54

CX LogP: -1.00

CX LogD: -5.53

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays