rac-trans-N-((6,6-dibutyl-3-methoxy-3-methyl-1,2-dioxan-4-yl)methyl)-3-(1H-imidazol-1-yl)propan-1-amine

ID: ALA4570212

Chembl Id: CHEMBL4570212

PubChem CID: 155562653

Max Phase: Preclinical

Molecular Formula: C21H39N3O3

Molecular Weight: 381.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@](C)(OC)OO1

Standard InChI:  InChI=1S/C21H39N3O3/c1-5-7-10-21(11-8-6-2)16-19(20(3,25-4)26-27-21)17-22-12-9-14-24-15-13-23-18-24/h13,15,18-19,22H,5-12,14,16-17H2,1-4H3/t19-,20+/m0/s1

Standard InChI Key:  ZRJTUXPFSLFBIV-VQTJNVASSA-N

Alternative Forms

1. Parent:

   

   ALA4570212

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 381.56

Molecular Weight (Monoisotopic): 381.2991

AlogP: 4.31

#Rotatable Bonds: 13

Polar Surface Area: 57.54

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 4.13

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.34

References

1. Ortalli M, Varani S, Rosso C, Quintavalla A, Lombardo M, Trombini C..  (2019)  Evaluation of synthetic substituted 1,2-dioxanes as novel agents against human leishmaniasis.,  170  [PMID:30878827] [10.1016/j.ejmech.2019.02.070]

Source

Source(1):

• Scientific Literature