Analogue Y

ID: ALA606551

PubChem CID: 46878349

Max Phase: Preclinical

Molecular Formula: C23H44N4O15

Molecular Weight: 616.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C23H44N4O15/c24-2-7-12(31)14(33)10(27)21(37-7)40-18-6(26)1-5(25)11(30)20(18)42-23-17(36)19(9(4-29)39-23)41-22-16(35)15(34)13(32)8(3-28)38-22/h5-23,28-36H,1-4,24-27H2/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18-,19-,20+,21-,22+,23+/m1/s1

Standard InChI Key:  OHLHHZLWYQBRLE-NQFPFFRUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA606551

   (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4S,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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

Calculated Properties

Molecular Weight: 616.62

Molecular Weight (Monoisotopic): 616.2803

AlogP: -8.83

#Rotatable Bonds: 9

Polar Surface Area: 341.53

Molecular Species: BASE

HBA: 19

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.02

CX Basic pKa: 9.59

CX LogP: -8.20

CX LogD: -13.05

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: 1.30

References

1. Cashman DJ, Rife JP, Kellogg GE..  (2001)  Which aminoglycoside ring is most important for binding? A hydropathic analysis of gentamicin, paromomycin, and analogues.,  11  (2): [PMID:11206440] [10.1016/s0960-894x(00)00615-6]

Source

Source(1):

• Scientific Literature