ID: ALA2288585

Max Phase: Preclinical

Molecular Formula: C26H44O6

Molecular Weight: 452.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)[C@@H](OC)[C@@H](C)O)O1

Standard InChI:  InChI=1S/C26H44O6/c1-16(15-26(6)25(32-26)19(4)24(30-8)20(5)27)10-9-11-17(2)23-18(3)12-13-21(31-23)14-22(28)29-7/h9-11,16,18-21,23-25,27H,12-15H2,1-8H3/b10-9+,17-11+/t16-,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1

Standard InChI Key:  HMHMUCAMCRPACN-DGJNZOEVSA-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: 452.63

Molecular Weight (Monoisotopic): 452.3138

AlogP: 4.45

#Rotatable Bonds: 11

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 1.86

References

1. Edmunds AJ, Arnold G, Hagmann L, Schaffner R, Furlenmeier H..  (2000)  Synthesis of simplified herboxidiene aromatic hybrids.,  10  (12): [PMID:10890165] [10.1016/s0960-894x(00)00230-4]

2. Granatosky EA, DiPrimio N, Pickering JRE, Stevens DC, Perlstein EO, Taylor RE..  (2018)  GEX1A, a Polyketide from Streptomyces chromofuscus, Corrects the Cellular Defects Associated with Niemann-Pick Type C1 in Human Fibroblasts.,  81  (9): [PMID:30188717] [10.1021/acs.jnatprod.8b00314]

Source

Source(1):

• Scientific Literature