ID: ALA5189890

Max Phase: Preclinical

Molecular Formula: C24H45N5O14

Molecular Weight: 627.65

Representations

Canonical SMILES:  NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OC[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H45N5O14/c25-2-8-13(33)14(34)10(28)22(38-8)42-19-9(3-30)39-24(16(19)36)43-21-12(32)5(26)1-6(27)17(21)40-23-11(29)15(35)20-18(41-23)7(31)4-37-20/h5-24,30-36H,1-4,25-29H2/t5-,6+,7+,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+/m1/s1

Standard InChI Key:  JBUIZTYWJOTGFA-GKBYVZNRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 627.65

Molecular Weight (Monoisotopic): 627.2963

AlogP: -8.46

#Rotatable Bonds: 8

Polar Surface Area: 336.32

Molecular Species: BASE

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.17

CX Basic pKa: 9.59

CX LogP: -7.78

CX LogD: -13.69

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 1.38

References

1. Pirrone MG, Hobbie SN, Vasella A, Böttger EC, Crich D..  (2021)  Influence of ring size in conformationally restricted ring I analogs of paromomycin on antiribosomal and antibacterial activity.,  12  (9.0): [PMID:34671740] [10.1039/D1MD00214G]

Source

Source(1):

• Scientific Literature