ID: ALA4539971

Max Phase: Preclinical

Molecular Formula: C19H32N4O6

Molecular Weight: 412.49

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNCc2ccccc2)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H32N4O6/c20-10-6-11(21)18(17(27)14(10)24)29-19-13(22)16(26)15(25)12(28-19)8-23-7-9-4-2-1-3-5-9/h1-5,10-19,23-27H,6-8,20-22H2/t10-,11+,12-,13-,14+,15-,16-,17-,18-,19-/m1/s1

Standard InChI Key:  BELYHEUEHQUUGN-ITRADPEYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.49

Molecular Weight (Monoisotopic): 412.2322

AlogP: -3.28

#Rotatable Bonds: 6

Polar Surface Area: 189.47

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa: 9.15

CX LogP: -3.13

CX LogD: -7.02

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: 0.99

References

1. Simon B, Walmsley C, Jackson VJ, Garvey EP, Slater MJ, Berrisford DJ, Gardiner JM..  (2019)  Evaluation of neomycin analogues for HIV-1 RRE RNA recognition identifies enhanced activity simplified neamine analogues.,  29  (2): [PMID:30477891] [10.1016/j.bmcl.2018.11.004]

Source

Source(1):

• Scientific Literature