ID: ALA115317

Max Phase: Preclinical

Molecular Formula: C37H54O11

Molecular Weight: 674.83

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](OC)[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/C37H54O11/c1-7-8-20-36(48-35(44)18-17-33(40)41)22-23-37(47-31(36)15-11-26(3)24-34(42)43)21-19-28(5)30(46-37)14-10-25(2)9-13-29(45-6)27(4)12-16-32(38)39/h9-13,15-16,24,27-31H,7-8,14,17-23H2,1-6H3,(H,38,39)(H,40,41)(H,42,43)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1

Standard InChI Key:  ZYNNLDZDKHFJCG-SFKKXSHQSA-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: 674.83

Molecular Weight (Monoisotopic): 674.3666

AlogP: 6.79

#Rotatable Bonds: 18

Polar Surface Area: 165.89

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 6.59

CX LogD: -2.40

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 1.71

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]

2. 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