ID: ALA324768

Max Phase: Preclinical

Molecular Formula: C39H58O11

Molecular Weight: 702.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H58O11/c1-9-10-22-38(50-36(43)20-19-35(42)46-7)24-25-39(49-33(38)17-13-28(3)26-37(44)47-8)23-21-30(5)32(48-39)16-12-27(2)11-15-31(40)29(4)14-18-34(41)45-6/h11-15,17-18,26,29-33,40H,9-10,16,19-25H2,1-8H3/b15-11+,17-13+,18-14+,27-12+,28-26+/t29-,30-,31-,32+,33-,38+,39-/m0/s1

Standard InChI Key:  MYSSTTUCBYAUIV-MDOZOVPWSA-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: 702.88

Molecular Weight (Monoisotopic): 702.3979

AlogP: 6.40

#Rotatable Bonds: 17

Polar Surface Area: 143.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 1.63

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