trans-3-(1H-imidazol-1-yl)-N-(((1R,5S)-6'-methoxy-6,6,6'-trimethylspiro[bicyclo[3.1.1]heptane-2,3'-[1,2]dioxan]-5'-yl)methyl)propan-1-amine

ID: ALA4450032

Chembl Id: CHEMBL4450032

PubChem CID: 155521261

Max Phase: Preclinical

Molecular Formula: C21H35N3O3

Molecular Weight: 377.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@]1(C)OOC2(CC[C@H]3C[C@@H]2C3(C)C)C[C@H]1CNCCCn1ccnc1

Standard InChI:  InChI=1S/C21H35N3O3/c1-19(2)16-6-7-21(18(19)12-16)13-17(20(3,25-4)26-27-21)14-22-8-5-10-24-11-9-23-15-24/h9,11,15-18,22H,5-8,10,12-14H2,1-4H3/t16-,17-,18+,20+,21?/m0/s1

Standard InChI Key:  UZQAAABOBOYJOL-CSJBVMRZSA-N

Alternative Forms

1. Parent:

   

   ALA4450032

   ---

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: 377.53

Molecular Weight (Monoisotopic): 377.2678

AlogP: 3.39

#Rotatable Bonds: 7

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: 2.66

CX LogD: -0.21

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 1.05

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]

2. 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