ID: ALA115057

Max Phase: Preclinical

Molecular Formula: C40H62O11Si

Molecular Weight: 747.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[SiH2]C(C)(C)C)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O

Standard InChI:  InChI=1S/C40H62O11Si/c1-9-10-22-39(50-37(47)20-19-35(43)44)24-25-40(49-33(39)17-13-28(3)26-36(45)46)23-21-30(5)31(48-40)15-11-27(2)12-16-32(51-52-38(6,7)8)29(4)14-18-34(41)42/h11-14,16-18,26,29-33H,9-10,15,19-25,52H2,1-8H3,(H,41,42)(H,43,44)(H,45,46)/b16-12+,17-13+,18-14+,27-11+,28-26+/t29-,30-,31+,32-,33-,39+,40-/m0/s1

Standard InChI Key:  KCVQMSCBFPPSNL-SXGRRDPSSA-N

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

Properties

Molecular Weight: 747.01

Molecular Weight (Monoisotopic): 746.4061

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Shimizu T, Usui T, Machida K, Furuya K, Osada H, Nakata T..  (2002)  Chemical modification of reveromycin A and its biological activities.,  12  (23): [PMID:12419362] [10.1016/s0960-894x(02)00782-5]

Source

Source(1):

• Scientific Literature