ID: ALA3228125

Max Phase: Preclinical

Molecular Formula: C20H32N4O13

Molecular Weight: 536.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2NC(=O)O[C@@H]12

Standard InChI:  InChI=1S/C20H32N4O13/c21-4-1-5(22)14(35-18-16-8(24-20(31)37-16)9(26)7(3-25)33-18)12(29)13(4)34-17-11(28)10(27)15-6(32-17)2-23-19(30)36-15/h4-18,25-29H,1-3,21-22H2,(H,23,30)(H,24,31)/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+/m0/s1

Standard InChI Key:  PCYZTGDESDMBLC-JXLUWRRSSA-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: 536.49

Molecular Weight (Monoisotopic): 536.1966

AlogP: -5.71

#Rotatable Bonds: 5

Polar Surface Area: 266.77

Molecular Species: BASE

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.71

CX Basic pKa: 9.34

CX LogP: -5.15

CX LogD: -7.46

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 1.74

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