ID: ALA3735383

Max Phase: Preclinical

Molecular Formula: C14H28ClNO3

Molecular Weight: 257.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H27NO3.ClH/c1-2-3-4-5-6-7-10-15-11-8-9-12(16)14(18)13(11)17;/h8-9,11-18H,2-7,10H2,1H3;1H/t11-,12+,13+,14+;/m1./s1

Standard InChI Key:  MJEHHCPQZDMBHY-KIBSRAOASA-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: 257.37

Molecular Weight (Monoisotopic): 257.1991

AlogP: 0.96

#Rotatable Bonds: 8

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: 8.73

CX LogP: 1.43

CX LogD: 0.08

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.39

Np Likeness Score: 1.32

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