ID: ALA5199733

Max Phase: Preclinical

Molecular Formula: C25H47N5O14

Molecular Weight: 641.67

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](OCC[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/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1

Standard InChI Key:  OXRACLDREGUJEI-OSXPDOSBSA-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: 641.67

Molecular Weight (Monoisotopic): 641.3120

AlogP: -8.07

#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: -7.72

CX LogD: -13.63

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 1.46

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