SID577979

ID: ALA3391969

PubChem CID: 118725123

Max Phase: Preclinical

Molecular Formula: C44H40N10O6S4

Molecular Weight: 590.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1

Standard InChI:  InChI=1S/C30H26N10S2.2C7H8O3S/c1-37-25(19-39-13-15-41-29(37)39)23-7-3-21(4-8-23)17-32-35-27-11-12-31-28(34-27)36-33-18-22-5-9-24(10-6-22)26-20-40-14-16-42-30(40)38(26)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H2,31,34,35,36);2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b32-17-,33-18+;;

Standard InChI Key:  KGTFOENFWBNZED-VXGGMPMVSA-L

Molfile:  

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M  CHG  4   2  -1  14   1  15   1  55  -1
M  END

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: 590.74

Molecular Weight (Monoisotopic): 590.1772

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 91.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa: 4.32

CX LogP: -2.38

CX LogD: -2.38

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays