ID: ALA4853278

Max Phase: Preclinical

Molecular Formula: C46H67NO11

Molecular Weight: 810.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)C(C)[C@H](C(C)C)OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C[C@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]1C

Standard InChI:  InChI=1S/C46H67NO11/c1-26(2)45-34(10)44(54)31(7)24-30(6)43(53)32(8)37(50)25-39(56-11)33(9)38(57-41(52)23-22-40(51)47-42-35(48)19-20-36(42)49)21-18-28(4)15-12-14-27(3)16-13-17-29(5)46(55)58-45/h12-18,22-23,26,30-34,37-39,43,45,48,50,53H,19-21,24-25H2,1-11H3,(H,47,51)/b15-12+,16-13+,23-22+,27-14+,28-18-,29-17+/t30-,31+,32+,33-,34?,37-,38-,39+,43+,45-/m0/s1

Standard InChI Key:  UKRUJYZSROUGLE-RBHQTZSYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 810.04

Molecular Weight (Monoisotopic): 809.4714

AlogP: 6.89

#Rotatable Bonds: 6

Polar Surface Area: 185.76

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.59

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.65

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 1.75

References

1. Shi P, Li Y, Zhu J, Shen Y, Wang H..  (2021)  Targeted Discovery of the Polyene Macrolide Hexacosalactone A from Streptomyces by Reporter-Guided Selection of Fermentation Media.,  84  (7.0): [PMID:34170140] [10.1021/acs.jnatprod.1c00144]

Source

Source(1):

• Scientific Literature