(1R,2R,3R,5S)-N-((3-cyclopropylthiophen-2-yl)methyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

ID: ALA4163615

Chembl Id: CHEMBL4163615

PubChem CID: 145958765

Max Phase: Preclinical

Molecular Formula: C18H27NS

Molecular Weight: 289.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](NCc2sccc2C2CC2)C[C@H]2C[C@@H]1C2(C)C

Standard InChI:  InChI=1S/C18H27NS/c1-11-15-8-13(18(15,2)3)9-16(11)19-10-17-14(6-7-20-17)12-4-5-12/h6-7,11-13,15-16,19H,4-5,8-10H2,1-3H3/t11-,13-,15+,16-/m1/s1

Standard InChI Key:  MTOZOUMZDHSFBE-XABYNWHXSA-N

Alternative Forms

1. Parent:

   

   ALA4163615

   ---

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: 289.49

Molecular Weight (Monoisotopic): 289.1864

AlogP: 4.79

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.02

CX LogP: 4.64

CX LogD: 2.12

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.09

References

1. Zhao X, Li R, Zhou Y, Xiao M, Ma C, Yang Z, Zeng S, Du Q, Yang C, Jiang H, Hu Y, Wang K, Mok CKP, Sun P, Dong J, Cui W, Wang J, Tu Y, Yang Z, Hu W..  (2018)  Discovery of Highly Potent Pinanamine-Based Inhibitors against Amantadine- and Oseltamivir-Resistant Influenza A Viruses.,  61  (12): [PMID:29799746] [10.1021/acs.jmedchem.8b00042]

Source

Source(1):

• Scientific Literature