ID: ALA508146

Max Phase: Preclinical

Molecular Formula: C33H46O10

Molecular Weight: 602.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H46O10/c1-21(6-10-26(23(3)9-13-29(34)35)41-32(40)15-14-30(36)37)7-11-27-24(4)16-18-33(42-27)19-17-25(5)28(43-33)12-8-22(2)20-31(38)39/h6-10,12-13,20,23-28H,11,14-19H2,1-5H3,(H,34,35)(H,36,37)(H,38,39)/b10-6+,12-8+,13-9+,21-7+,22-20+/t23-,24-,25-,26-,27+,28-,33-/m0/s1

Standard InChI Key:  ZSBFDVGJWZALQT-RCMDJKOFSA-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: 602.72

Molecular Weight (Monoisotopic): 602.3091

AlogP: 5.85

#Rotatable Bonds: 14

Polar Surface Area: 156.66

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 5.69

CX LogD: -3.13

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: 1.70

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