ID: ALA115939

Max Phase: Preclinical

Molecular Formula: C33H50O8

Molecular Weight: 574.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)O)OC)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)O1

Standard InChI:  InChI=1S/C33H50O8/c1-7-8-18-32(29(39-6)15-11-24(3)22-31(37)38)20-21-33(41-32)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/b13-9+,15-11+,16-12+,23-10+,24-22+/t25-,26-,27-,28+,29-,32+,33-/m0/s1

Standard InChI Key:  OOESZHXPFLMAOA-LTPNEUAOSA-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: 574.76

Molecular Weight (Monoisotopic): 574.3506

AlogP: 6.37

#Rotatable Bonds: 15

Polar Surface Area: 122.52

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.03

CX Basic pKa:

CX LogP: 6.32

CX LogD: 0.55

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: 1.86

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]

Source

Source(1):

• Scientific Literature