SID509092

ID: ALA3392004

PubChem CID: 118725146

Max Phase: Preclinical

Molecular Formula: C59H68Cl2O8

Molecular Weight: 976.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C59H68Cl2O8/c1-35(2)14-12-15-36(3)47-24-25-48-44-23-22-42-30-37(26-28-58(42,4)49(44)27-29-59(47,48)5)16-13-21-43(40-31-45(54(62)63)52(50(60)33-40)68-56(66)38-17-8-6-9-18-38)41-32-46(55(64)65)53(51(61)34-41)69-57(67)39-19-10-7-11-20-39/h6-11,17-21,31-37,42,44,47-49H,12-16,22-30H2,1-5H3,(H,62,63)(H,64,65)/t36-,37+,42+,44+,47-,48+,49+,58+,59-/m1/s1

Standard InChI Key:  OGDKEOSZYRJBRB-UASRZJPQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392004

   ---

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: 976.09

Molecular Weight (Monoisotopic): 974.4291

AlogP: 15.78

#Rotatable Bonds: 16

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa: ┄

CX LogP: 17.10

CX LogD: 10.20

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.08

Np Likeness Score: 0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays