ID: ALA254145

Max Phase: Preclinical

Molecular Formula: C20H30N4O5

Molecular Weight: 406.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccc(-c2cnn[nH]2)c1

Standard InChI:  InChI=1S/C20H30N4O5/c25-13-17-19(27)20(28)18(26)12-24(17)8-3-1-2-4-9-29-15-7-5-6-14(10-15)16-11-21-23-22-16/h5-7,10-11,17-20,25-28H,1-4,8-9,12-13H2,(H,21,22,23)/t17-,18+,19-,20-/m1/s1

Standard InChI Key:  RXTFDMXGUDWPDQ-IYWMVGAKSA-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: 406.48

Molecular Weight (Monoisotopic): 406.2216

AlogP: 0.17

#Rotatable Bonds: 10

Polar Surface Area: 134.96

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.30

CX Basic pKa: 8.64

CX LogP: -0.59

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: 0.03

References

1. Zhou Y, Zhao Y, O' Boyle KM, Murphy PV..  (2008)  Hybrid angiogenesis inhibitors: synthesis and biological evaluation of bifunctional compounds based on 1-deoxynojirimycin and aryl-1,2,3-triazoles.,  18  (3): [PMID:18166456] [10.1016/j.bmcl.2007.12.034]

2. Zhao Y, Zhou Y, O'Boyle KM, Murphy PV..  (2008)  Hybrids of 1-deoxynojirimycin and aryl-1,2,3-triazoles and biological studies related to angiogenesis.,  16  (12): [PMID:18504133] [10.1016/j.bmc.2008.05.012]

Source

Source(1):

• Scientific Literature