SID530428

ID: ALA3391966

PubChem CID: 118725122

Max Phase: Preclinical

Molecular Formula: C44H40Cl4N8

Molecular Weight: 680.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccccc1/C1=c2\cc/c([nH]2)=C(\c2cccc[n+]2C)C2=N/C(=C(/c3cccc[n+]3C)C3C=CC(N3)/C(c3cccc[n+]3C)=C3/C=CC1=N3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C44H39N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-29,31,45H,1-4H3;4*1H/q+3;;;;/p-3

Standard InChI Key:  OZEFYZJRGKCSNG-UHFFFAOYSA-K

Molfile:  

     RDKit          2D

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M  CHG  8   1  -1   2  -1   7   1   8   1   9   1  10   1  55  -1  56  -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: 680.86

Molecular Weight (Monoisotopic): 680.3354

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 7.26

CX LogP: -12.73

CX LogD: -12.98

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.22

Np Likeness Score: 0.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays