1-(4,18-Dimethoxy-2-oxa-tricyclo[13.3.1.1(3,7)]icosa-1(19),3,5,7(20),15,17-hexaen-10-yl)-3-[2-(4-fluoro-phenyl)-ethyl]-urea

ID: ALA4535774

Chembl Id: CHEMBL4535774

PubChem CID: 155547847

Max Phase: Preclinical

Molecular Formula: C30H35FN2O4

Molecular Weight: 506.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cc(ccc1OC)CCC(NC(=O)NCCc1ccc(F)cc1)CCCC2

Standard InChI:  InChI=1S/C30H35FN2O4/c1-35-26-15-10-22-5-3-4-6-25(33-30(34)32-18-17-21-7-12-24(31)13-8-21)14-9-23-11-16-27(36-2)29(20-23)37-28(26)19-22/h7-8,10-13,15-16,19-20,25H,3-6,9,14,17-18H2,1-2H3,(H2,32,33,34)

Standard InChI Key:  IHSQMLWIXDBDIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535774

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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: 506.62

Molecular Weight (Monoisotopic): 506.2581

AlogP: 6.20

#Rotatable Bonds: 6

Polar Surface Area: 68.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.09

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