ID: ALA3228128

Max Phase: Preclinical

Molecular Formula: C22H44N4O11

Molecular Weight: 540.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC[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](NCC)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H44N4O11/c1-3-25-6-10-14(29)16(31)17(32)22(34-10)37-20-9(24)5-8(23)19(18(20)33)36-21-15(30)12(26-4-2)13(28)11(7-27)35-21/h8-22,25-33H,3-7,23-24H2,1-2H3/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1

Standard InChI Key:  VQYFNHNGZQSRCW-CHOMWAFYSA-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: 540.61

Molecular Weight (Monoisotopic): 540.3007

AlogP: -5.99

#Rotatable Bonds: 10

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: 9.54

CX LogP: -5.48

CX LogD: -10.98

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: 1.37

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