ID: ALA2086962

Max Phase: Preclinical

Molecular Formula: C34H47N5O9

Molecular Weight: 669.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(C[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=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/C34H47N5O9/c1-6-32(4)14-24(33(5)18(2)7-10-34(19(3)29(32)45)11-8-22(41)28(33)34)48-26(43)16-38-15-20(36-37-38)13-21-27(44)23(17-40)47-30(21)39-12-9-25(42)35-31(39)46/h6,9,12,15,18-19,21,23-24,27-30,40,44-45H,1,7-8,10-11,13-14,16-17H2,2-5H3,(H,35,42,46)/t18-,19+,21-,23-,24-,27+,28+,29+,30-,32-,33+,34+/m1/s1

Standard InChI Key:  KSRBEHQFKZMZTC-OSUYWGCASA-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: 669.78

Molecular Weight (Monoisotopic): 669.3374

AlogP: 1.14

#Rotatable Bonds: 8

Polar Surface Area: 198.86

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.71

CX Basic pKa: 0.32

CX LogP: 1.48

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: 1.24

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