ID: ALA2441782

Max Phase: Preclinical

Molecular Formula: C46H84N2O16

Molecular Weight: 921.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C46H84N2O16/c1-18-30-46(11,55)38(53)24(4)33(49)22(2)20-44(9,56-16)39(63-42-35(51)29(47(12)13)19-23(3)58-42)25(5)37(26(6)41(54)61-30)62-31-21-45(10,57-17)40(28(8)59-31)64-43-36(52)32(48(14)15)34(50)27(7)60-43/h22-32,34-40,42-43,50-53,55H,18-21H2,1-17H3/t22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,34-,35-,36-,37+,38-,39-,40+,42+,43+,44+,45-,46-/m1/s1

Standard InChI Key:  LBMNGSNRNXILSR-DVHJOBDASA-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: 921.18

Molecular Weight (Monoisotopic): 920.5821

AlogP: 1.86

#Rotatable Bonds: 11

Polar Surface Area: 224.84

Molecular Species: BASE

HBA: 18

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 8.83

CX LogP: 3.22

CX LogD: 0.94

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.19

Np Likeness Score: 1.52

References

1. Zhu D, Xu Y, Liu Y, Chen X, Zhao Z, Lei P..  (2013)  Synthesis of 4″-O-desosaminyl clarithromycin derivatives and their anti-bacterial activities.,  23  (23): [PMID:24139585] [10.1016/j.bmcl.2013.09.083]

Source

Source(1):

• Scientific Literature