ID: ALA115953

Max Phase: Preclinical

Molecular Formula: C32H48O8

Molecular Weight: 560.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@]1(O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[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/C32H48O8/c1-6-7-17-31(38)19-20-32(40-28(31)14-10-23(3)21-30(36)37)18-16-25(5)27(39-32)13-9-22(2)8-12-26(33)24(4)11-15-29(34)35/h8-12,14-15,21,24-28,33,38H,6-7,13,16-20H2,1-5H3,(H,34,35)(H,36,37)/b12-8+,14-10+,15-11+,22-9+,23-21+/t24-,25-,26-,27+,28-,31+,32-/m0/s1

Standard InChI Key:  GXOXOJOXKDUEPS-VXTFCVHNSA-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: 560.73

Molecular Weight (Monoisotopic): 560.3349

AlogP: 5.72

#Rotatable Bonds: 13

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.00

CX Basic pKa:

CX LogP: 5.68

CX LogD: -0.13

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 2.00

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