ID: ALA2086957

Max Phase: Preclinical

Molecular Formula: C32H43N5O6

Molecular Weight: 593.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(/C=C/Cn3cc(C)c(=O)[nH]c3=O)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C32H43N5O6/c1-7-30(5)15-24(31(6)20(3)10-12-32(21(4)27(30)40)13-11-23(38)26(31)32)43-25(39)18-37-17-22(34-35-37)9-8-14-36-16-19(2)28(41)33-29(36)42/h7-9,16-17,20-21,24,26-27,40H,1,10-15,18H2,2-6H3,(H,33,41,42)/b9-8+/t20-,21+,24-,26+,27+,30-,31+,32+/m1/s1

Standard InChI Key:  JJDFWLVURQLRGD-HIYJLYHSSA-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: 593.73

Molecular Weight (Monoisotopic): 593.3213

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 149.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 0.05

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.37

Np Likeness Score: 0.81

References

1. Dreier I, Kumar S, Søndergaard H, Rasmussen ML, Hansen LH, List NH, Kongsted J, Vester B, Nielsen P..  (2012)  A click chemistry approach to pleuromutilin derivatives, part 2: conjugates with acyclic nucleosides and their ribosomal binding and antibacterial activity.,  55  (5): [PMID:22280300] [10.1021/jm201266b]

Source

Source(1):

• Scientific Literature