ID: ALA2086961

Max Phase: Preclinical

Molecular Formula: C32H43N3O5

Molecular Weight: 549.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCc3ccccc3)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/C32H43N3O5/c1-6-30(4)16-26(31(5)21(2)12-14-32(22(3)29(30)38)15-13-25(36)28(31)32)40-27(37)18-35-17-24(33-34-35)20-39-19-23-10-8-7-9-11-23/h6-11,17,21-22,26,28-29,38H,1,12-16,18-20H2,2-5H3/t21-,22+,26-,28+,29+,30-,31+,32+/m1/s1

Standard InChI Key:  VMTSVQZGIXCKKJ-YVJIXQFASA-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: 549.71

Molecular Weight (Monoisotopic): 549.3203

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 103.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: 0.84

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