ID: ALA3736234

Max Phase: Preclinical

Molecular Formula: C12H24ClNO3

Molecular Weight: 229.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H23NO3.ClH/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15;/h5-6,8-16H,3-4,7H2,1-2H3;1H/t9-,10+,11+,12+;/m1./s1

Standard InChI Key:  OPNVAYXZDYMWLM-DNFJNHEJSA-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: 229.32

Molecular Weight (Monoisotopic): 229.1678

AlogP: 0.03

#Rotatable Bonds: 5

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: 8.94

CX LogP: 0.47

CX LogD: -1.08

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.50

Np Likeness Score: 1.71

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