ID: ALA3736427

Max Phase: Preclinical

Molecular Formula: C11H22ClNO3

Molecular Weight: 215.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl

Standard InChI:  InChI=1S/C11H21NO3.ClH/c1-7(2)5-6-12-8-3-4-9(13)11(15)10(8)14;/h3-4,7-15H,5-6H2,1-2H3;1H/t8-,9+,10+,11+;/m1./s1

Standard InChI Key:  BZZVLNBBJLONDI-NORLLQMESA-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: 215.29

Molecular Weight (Monoisotopic): 215.1521

AlogP: -0.36

#Rotatable Bonds: 4

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 8.77

CX LogP: -0.06

CX LogD: -1.44

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.48

Np Likeness Score: 1.48

References

1. Kuno S, Higaki K, Takahashi A, Nanba E, Ogawa S.  (2015)  Potent chemical chaperone compounds for GM1-gangliosidosis: N-substituted (+)-conduramine F-4 derivatives,  6  (2): [10.1039/C4MD00270A]

Source

Source(1):

• Scientific Literature