ID: ALA2206824

Max Phase: Preclinical

Molecular Formula: C20H24BrN3O3

Molecular Weight: 434.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1Br

Standard InChI:  InChI=1S/C20H24BrN3O3/c21-15-9-5-4-8-14(15)20(27)24-10-16(13-6-2-1-3-7-13)22-11-17-19(26)18(25)12-23-17/h1-9,16-19,22-23,25-26H,10-12H2,(H,24,27)/t16-,17+,18-,19+/m0/s1

Standard InChI Key:  FSSLVXRVIVHSCK-ZSYWTGECSA-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: 434.33

Molecular Weight (Monoisotopic): 433.1001

AlogP: 1.20

#Rotatable Bonds: 7

Polar Surface Area: 93.62

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.14

CX Basic pKa: 9.13

CX LogP: 1.50

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 0.04

References

1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA..  (2012)  Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis.,  20  (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011]

Source

Source(1):

• Scientific Literature