1-(1,3-dihydroxyoctadec-4-en-2-yl)guanidine Hydrochloride

ID: ALA5275740

Chembl Id: CHEMBL5275740

Max Phase: Preclinical

Molecular Formula: C19H40ClN3O2

Molecular Weight: 341.54

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=N)N.Cl

Standard InChI:  InChI=1S/C19H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21;/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22);1H/b15-14+;

Standard InChI Key:  NNUMTYLUQASJLS-WPDLWGESSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.54

Molecular Weight (Monoisotopic): 341.3042

AlogP: 3.45

#Rotatable Bonds: 16

Polar Surface Area: 102.36

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.09

CX LogP: 4.23

CX LogD: 1.84

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.13

Np Likeness Score: 1.41

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