ID: ALA3228126

Max Phase: Preclinical

Molecular Formula: C20H41N5O10

Molecular Weight: 511.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H41N5O10/c1-24-4-8-13(28)14(29)10(23)19(32-8)34-17-6(21)3-7(22)18(16(17)31)35-20-15(30)11(25-2)12(27)9(5-26)33-20/h6-20,24-31H,3-5,21-23H2,1-2H3/t6-,7+,8+,9+,10+,11-,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1

Standard InChI Key:  GLGCQNBPJWCQKJ-CPLFCHOMSA-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: 511.57

Molecular Weight (Monoisotopic): 511.2853

AlogP: -6.80

#Rotatable Bonds: 8

Polar Surface Area: 260.42

Molecular Species: BASE

HBA: 15

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.39

CX Basic pKa: 9.59

CX LogP: -6.30

CX LogD: -12.46

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 1.48

References

1. Kumar V, Remers WA..  (1979)  Aminoglycoside antibiotics. 2. N,N-Dialkylkanamycins.,  22  (4): [PMID:107311] [10.1021/jm00190a015]

Source

Source(1):

• Scientific Literature