ID: ALA5276214

Max Phase: Preclinical

Molecular Formula: C42H72O17

Molecular Weight: 849.02

Representations

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

Standard InChI:  InChI=1S/C42H72O17/c1-19-16-40(12,49)35(46)24(6)33(55-28(10)44)23(5)32(21(3)26(8)43)58-38(48)25(7)34(57-30-18-41(13,51-14)37(27(9)54-30)56-29(11)45)22(4)31(19)59-39-36(47)42(50,52-15)17-20(2)53-39/h19-27,30-34,36-37,39,43,47,49-50H,16-18H2,1-15H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,30-,31-,32+,33-,34-,36-,37+,39-,40-,41+,42-/m0/s1

Standard InChI Key:  YBFAFRQTSPDOHV-BKPJUATRSA-N

Molecule Features

Natural Product: No

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: 849.02

Molecular Weight (Monoisotopic): 848.4770

AlogP: 2.82

#Rotatable Bonds: 10

Polar Surface Area: 232.27

Molecular Species: NEUTRAL

HBA: 17

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.81

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.14

Np Likeness Score: 1.59

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