ID: ALA5203971

Max Phase: Preclinical

Molecular Formula: C26H49N5O14

Molecular Weight: 655.70

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](OCCC[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/C26H49N5O14/c27-5-10-15(35)16(36)12(30)24(40-10)44-21-11(6-32)41-26(18(21)38)45-23-14(34)7(28)4-8(29)19(23)42-25-13(31)17(37)22-20(43-25)9(33)2-1-3-39-22/h7-26,32-38H,1-6,27-31H2/t7-,8+,9-,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1

Standard InChI Key:  LIMCETCKGOYBGP-OBLCOIILSA-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: 655.70

Molecular Weight (Monoisotopic): 655.3276

AlogP: -7.68

#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: 12.19

CX Basic pKa: 9.59

CX LogP: -7.20

CX LogD: -13.11

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 1.35

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