ID: ALA481077

Max Phase: Preclinical

Molecular Formula: C29H42O7

Molecular Weight: 502.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/[C@H](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/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+/t21-,22-,23-,24-,25+,26-,29+/m0/s1

Standard InChI Key:  ZUPXAYGYALHVSA-VRZOSVEZSA-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: 502.65

Molecular Weight (Monoisotopic): 502.2931

AlogP: 5.43

#Rotatable Bonds: 10

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.11

CX Basic pKa:

CX LogP: 5.43

CX LogD: -0.27

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 1.96

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