(2R,3S)-2-(dimethylamino)octadec-4-ene-1,3-diol

ID: ALA447685

Chembl Id: CHEMBL447685

Max Phase: Preclinical

Molecular Formula: C20H41NO2

Molecular Weight: 327.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C

Standard InChI:  InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1

Standard InChI Key:  YRXOQXUDKDCXME-QWKHPXNBSA-N

Alternative Forms

1. Parent:

   

   ALA447685

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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

Calculated Properties

Molecular Weight: 327.55

Molecular Weight (Monoisotopic): 327.3137

AlogP: 4.53

#Rotatable Bonds: 16

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.91

CX LogP: 5.38

CX LogD: 3.86

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 1.10

References

1. Ding T, Zhi Y, Xie W, Yao Q, Liu B..  (2021)  Rational design of SphK inhibitors using crystal structures aided by computer.,  213  [PMID:33454547] [10.1016/j.ejmech.2021.113164]

Source

Source(1):

• Scientific Literature