ID: ALA2206822

Max Phase: Preclinical

Molecular Formula: C20H25BrN2O4

Molecular Weight: 437.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1cccc(Br)c1)c1ccccc1

Standard InChI:  InChI=1S/C20H25BrN2O4/c21-15-7-4-8-16(9-15)27-13-26-12-18(14-5-2-1-3-6-14)22-10-17-20(25)19(24)11-23-17/h1-9,17-20,22-25H,10-13H2/t17-,18+,19+,20-/m1/s1

Standard InChI Key:  RBDJUNYNWRPNQW-FUMNGEBKSA-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: 437.33

Molecular Weight (Monoisotopic): 436.0998

AlogP: 1.83

#Rotatable Bonds: 9

Polar Surface Area: 82.98

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.13

CX LogP: 2.33

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: 0.22

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