SID26749737

ID: ALA1451483

PubChem CID: 135536164

Max Phase: Preclinical

Molecular Formula: C43H32O20

Molecular Weight: 868.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)

Standard InChI Key:  ZEASWHWETFMWCV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1451483

   ---

Molecule Features

Natural Product: Yes

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: 868.71

Molecular Weight (Monoisotopic): 868.1487

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 351.12

Molecular Species: NEUTRAL

HBA: 20

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.50

CX Basic pKa: 2.89

CX LogP: 6.00

CX LogD: 5.70

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 1.15

References

1. PubChem BioAssay data set, 

2. Lefas G, Chaconas G..  (2009)  High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete.,  53  (10): [PMID:19596868] [10.1128/aac.00529-09]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays