ID: ALA2086960

Max Phase: Preclinical

Molecular Formula: C32H45N5O7

Molecular Weight: 611.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCCn3cc(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/C32H45N5O7/c1-7-30(5)14-24(31(6)20(3)8-10-32(21(4)27(30)40)11-9-23(38)26(31)32)44-25(39)17-37-16-22(34-35-37)18-43-13-12-36-15-19(2)28(41)33-29(36)42/h7,15-16,20-21,24,26-27,40H,1,8-14,17-18H2,2-6H3,(H,33,41,42)/t20-,21+,24-,26+,27+,30-,31+,32+/m1/s1

Standard InChI Key:  HBTKWTHVRUKIHJ-DRGLXAJASA-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: 611.74

Molecular Weight (Monoisotopic): 611.3319

AlogP: 2.56

#Rotatable Bonds: 9

Polar Surface Area: 158.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.01

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: 0.52

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