7-fluoro-4-oxo-N-(1-((3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)methyl)piperidin-4-yl)-4H-chromene-2-carboxamide

ID: ALA384844

Chembl Id: CHEMBL384844

PubChem CID: 44417937

Max Phase: Preclinical

Molecular Formula: C24H22FN3O5

Molecular Weight: 451.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1COc2cc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2N1

Standard InChI:  InChI=1S/C24H22FN3O5/c25-15-2-3-17-19(29)11-22(33-20(17)10-15)24(31)26-16-5-7-28(8-6-16)12-14-1-4-18-21(9-14)32-13-23(30)27-18/h1-4,9-11,16H,5-8,12-13H2,(H,26,31)(H,27,30)

Standard InChI Key:  GBNKLGSNPFCIBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA384844

   7-fluoro-4-oxo-N-(1-((3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)methyl)piperidin-4-yl)-4H-chromene-2-carboxamide

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: 451.45

Molecular Weight (Monoisotopic): 451.1543

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 100.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 7.18

CX LogP: 1.39

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.33

References

1. Iyengar RR, Lynch JK, Mulhern MM, Judd AS, Freeman JC, Gao J, Souers AJ, Zhao G, Wodka D, Doug Falls H, Brodjian S, Dayton BD, Reilly RM, Swanson S, Su Z, Martin RL, Leitza ST, Houseman KA, Diaz G, Collins CA, Sham HL, Kym PR..  (2007)  An evaluation of 3,4-methylenedioxy phenyl replacements in the aminopiperidine chromone class of MCHr1 antagonists.,  17  (4): [PMID:17234405] [10.1016/j.bmcl.2006.11.065]

Source

Source(1):

• Scientific Literature