ID: ALA5282092

Max Phase: Preclinical

Molecular Formula: C42H72O16

Molecular Weight: 833.02

Representations

Canonical SMILES:  CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)[C@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O

Standard InChI:  InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,30-,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1

Standard InChI Key:  JQMACDQCTNFQMM-QAOHEUSVSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 833.02

Molecular Weight (Monoisotopic): 832.4820

AlogP: 3.50

#Rotatable Bonds: 10

Polar Surface Area: 212.04

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.21

Np Likeness Score: 1.86

References

1. Zhang M, Shuang B, Arakawa K..  (2023)  Accumulation of lankamycin derivative with a branched-chain sugar from a blocked mutant of chalcose biosynthesis in Streptomyces rochei 7434AN4.,  80  [PMID:36621553] [10.1016/j.bmcl.2023.129125]

Source

Source(1):

• Scientific Literature