ID: ALA2086958

Max Phase: Preclinical

Molecular Formula: C31H42N8O5

Molecular Weight: 606.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCn3cnc4c(N)ncnc43)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/C31H42N8O5/c1-6-29(4)11-22(30(5)18(2)7-9-31(19(3)26(29)42)10-8-21(40)25(30)31)44-23(41)13-39-12-20(36-37-39)14-43-17-38-16-35-24-27(32)33-15-34-28(24)38/h6,12,15-16,18-19,22,25-26,42H,1,7-11,13-14,17H2,2-5H3,(H2,32,33,34)/t18-,19+,22-,25+,26+,29-,30+,31+/m1/s1

Standard InChI Key:  FMORGLGBPXETAV-HKDLBQIFSA-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: 606.73

Molecular Weight (Monoisotopic): 606.3278

AlogP: 3.08

#Rotatable Bonds: 8

Polar Surface Area: 173.16

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.96

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: 0.74

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