ID: ALA2086963

Max Phase: Preclinical

Molecular Formula: C24H35N3O4

Molecular Weight: 429.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)Cn2ccnn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C24H35N3O4/c1-6-22(4)13-18(31-19(29)14-27-12-11-25-26-27)23(5)15(2)7-9-24(16(3)21(22)30)10-8-17(28)20(23)24/h6,11-12,15-16,18,20-21,30H,1,7-10,13-14H2,2-5H3/t15-,16+,18-,20+,21+,22-,23+,24+/m1/s1

Standard InChI Key:  ZUCUQHWNOJSGPD-IEPIFCLSSA-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: 429.56

Molecular Weight (Monoisotopic): 429.2628

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 94.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.72

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: 1.41

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