ID: ALA5209331

Max Phase: Preclinical

Molecular Formula: C26H49N5O14

Molecular Weight: 655.70

Representations

Canonical SMILES:  C[C@@H]1C[C@H](O)[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O1

Standard InChI:  InChI=1S/C26H49N5O14/c1-6-2-9(33)20-23(39-6)17(37)13(31)25(43-20)42-19-8(29)3-7(28)14(34)22(19)45-26-18(38)21(11(5-32)41-26)44-24-12(30)16(36)15(35)10(4-27)40-24/h6-26,32-38H,2-5,27-31H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1

Standard InChI Key:  ATCFHFPKXRXEKP-WJCVXVJSSA-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: -7.30

CX LogD: -13.21

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 1.43

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