ID: ALA3754093

Max Phase: Preclinical

Molecular Formula: C23H46N6O13

Molecular Weight: 614.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O

Standard InChI:  InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8?,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

Standard InChI Key:  PGBHMTALBVVCIT-UFTIIHCESA-N

Molecule Features

Natural Product: Yes

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: 614.65

Molecular Weight (Monoisotopic): 614.3123

AlogP: -8.90

#Rotatable Bonds: 9

Polar Surface Area: 353.11

Molecular Species: BASE

HBA: 19

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.15

CX Basic pKa: 9.71

CX LogP: -8.42

CX LogD: -15.47

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: 1.11

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]

2. Laev SS, Salakhutdinov NF, Lavrik OI..  (2016)  Tyrosyl-DNA phosphodiesterase inhibitors: Progress and potential.,  24  (21): [PMID:27687971] [10.1016/j.bmc.2016.09.045]

3.  (2016)  7  (8): [10.1039/C6MD00079G]

Source

Source(1):

• Scientific Literature