ID: ALA449128

Max Phase: Preclinical

Molecular Formula: C36H54O11

Molecular Weight: 662.82

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)[C@@H](C)CCC(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O

Standard InChI:  InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-10,12,14,23,26-30,37H,6-7,11,13,15-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1

Standard InChI Key:  WSUXQDZOWKEYKK-HHTOQBAVSA-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: 662.82

Molecular Weight (Monoisotopic): 662.3666

AlogP: 6.36

#Rotatable Bonds: 18

Polar Surface Area: 176.89

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 5.95

CX LogD: -2.99

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: 1.76

References

1. Shimizu T, Usui T, Fujikura M, Kawatani M, Satoh T, Machida K, Kanoh N, Woo JT, Osada H, Sodeoka M..  (2008)  Synthesis and biological activities of reveromycin A and spirofungin A derivatives.,  18  (13): [PMID:18519164] [10.1016/j.bmcl.2008.05.054]

Source

Source(1):

• Scientific Literature