ID: ALA445624

Max Phase: Preclinical

Molecular Formula: C14H20N2O3

Molecular Weight: 264.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(Cc1ccccc1)CC1NCC(O)C1O

Standard InChI:  InChI=1S/C14H20N2O3/c1-10(17)16(8-11-5-3-2-4-6-11)9-12-14(19)13(18)7-15-12/h2-6,12-15,18-19H,7-9H2,1H3

Standard InChI Key:  JZPNSLZLCQQFBF-UHFFFAOYSA-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: 264.32

Molecular Weight (Monoisotopic): 264.1474

AlogP: -0.27

#Rotatable Bonds: 4

Polar Surface Area: 72.80

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.17

CX LogP: -0.60

CX LogD: -2.36

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 0.14

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