ID: ALA3228127

Max Phase: Preclinical

Molecular Formula: C20H40N4O11

Molecular Weight: 512.56

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](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C20H40N4O11/c1-23-4-8-12(27)14(29)15(30)20(32-8)35-18-7(22)3-6(21)17(16(18)31)34-19-13(28)10(24-2)11(26)9(5-25)33-19/h6-20,23-31H,3-5,21-22H2,1-2H3/t6-,7+,8-,9-,10+,11-,12-,13-,14+,15-,16-,17+,18-,19-,20-/m1/s1

Standard InChI Key:  HWYDLBNHNFOTKQ-ODWRYJTKSA-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: 512.56

Molecular Weight (Monoisotopic): 512.2694

AlogP: -6.77

#Rotatable Bonds: 8

Polar Surface Area: 254.63

Molecular Species: BASE

HBA: 15

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.52

CX LogP: -6.20

CX LogD: -11.56

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 1.61

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