ID: ALA309850

Max Phase: Preclinical

Molecular Formula: C13H20N2O2

Molecular Weight: 236.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NCC1NCC(O)C1O)c1ccccc1

Standard InChI:  InChI=1S/C13H20N2O2/c1-9(10-5-3-2-4-6-10)14-7-11-13(17)12(16)8-15-11/h2-6,9,11-17H,7-8H2,1H3/t9-,11?,12?,13?/m1/s1

Standard InChI Key:  WMPOZDRIYMQHEX-HNLWRCSVSA-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: 236.32

Molecular Weight (Monoisotopic): 236.1525

AlogP: 0.03

#Rotatable Bonds: 4

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.16

CX LogP: 0.21

CX LogD: -1.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 0.61

References

1. Popowycz F, Gerber-Lemaire S, Demange R, Rodriguez-García E, Asenjo AT, Robina I, Vogel P..  (2001)  Derivatives of (2R,3R,4S)-2-aminomethylpyrrolidine-3,4-diol are selective alpha-mannosidase inhibitors.,  11  (18): [PMID:11549453] [10.1016/s0960-894x(01)00477-2]

Source

Source(1):

• Scientific Literature