1-(6-Methoxy-[1,1'-biphenyl]-3-yl)-3-(8-methyl-7-((1-methylpiperidin-4-yl)oxy)-2-oxo-2H-chromen-3-yl)urea

ID: ALA3771091

Chembl Id: CHEMBL3771091

PubChem CID: 118063759

Max Phase: Preclinical

Molecular Formula: C30H31N3O5

Molecular Weight: 513.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1ccccc1

Standard InChI:  InChI=1S/C30H31N3O5/c1-19-26(37-23-13-15-33(2)16-14-23)11-9-21-17-25(29(34)38-28(19)21)32-30(35)31-22-10-12-27(36-3)24(18-22)20-7-5-4-6-8-20/h4-12,17-18,23H,13-16H2,1-3H3,(H2,31,32,35)

Standard InChI Key:  YLRCXKKKQDMWDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771091

   1-(4-Methoxy-3-phenylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

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: 513.59

Molecular Weight (Monoisotopic): 513.2264

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 93.04

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 8.54

CX LogP: 4.50

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.63

References

1. Hall JA, Seedarala S, Zhao H, Garg G, Ghosh S, Blagg BS..  (2016)  Novobiocin Analogues That Inhibit the MAPK Pathway.,  59  (3): [PMID:26745854] [10.1021/acs.jmedchem.5b01354]

Source

Source(1):

• Scientific Literature