[2-(4-Fluoro-phenyl)-ethyl]-(4-methoxy-2-oxa-tricyclo[11.3.1.1(3,7)]octadeca-1(16),3(18),4,6,13(17),14-hexaen-10-yl)-amine

ID: ALA4575738

Chembl Id: CHEMBL4575738

PubChem CID: 155563984

Max Phase: Preclinical

Molecular Formula: C26H28FNO2

Molecular Weight: 405.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cccc(c1)CCC(NCCc1ccc(F)cc1)CC2

Standard InChI:  InChI=1S/C26H28FNO2/c1-29-25-14-9-21-8-13-23(28-16-15-19-5-10-22(27)11-6-19)12-7-20-3-2-4-24(17-20)30-26(25)18-21/h2-6,9-11,14,17-18,23,28H,7-8,12-13,15-16H2,1H3

Standard InChI Key:  QAIOTHWSOMEMCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4575738

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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: 405.51

Molecular Weight (Monoisotopic): 405.2104

AlogP: 5.71

#Rotatable Bonds: 5

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.59

CX LogP: 6.31

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: 0.83

References

1. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D..  (2016)  Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives.,  26  (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075]

Source

Source(1):

• Scientific Literature