N-(1-(6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)piperidin-4-yl)-6-fluoro-4-oxo-4H-chromene-2-carboxamide

ID: ALA214585

Chembl Id: CHEMBL214585

PubChem CID: 16721015

Max Phase: Preclinical

Molecular Formula: C25H23FN2O5

Molecular Weight: 450.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1

Standard InChI:  InChI=1S/C25H23FN2O5/c26-15-2-4-21-18(10-15)20(29)12-24(33-21)25(30)27-16-5-7-28(8-6-16)19-3-1-14-9-22-23(11-17(14)19)32-13-31-22/h2,4,9-12,16,19H,1,3,5-8,13H2,(H,27,30)

Standard InChI Key:  BMVVLXNEZZJMOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA214585

   N-(1-(6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)piperidin-4-yl)-6-fluoro-4-oxo-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: 450.47

Molecular Weight (Monoisotopic): 450.1591

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 81.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 7.45

CX LogP: 2.78

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1. Souers AJ, Iyengar RR, Judd AS, Beno DW, Gao J, Zhao G, Brune ME, Napier JJ, Mulhern MM, Lynch JK, Freeman JC, Wodka D, Chen CJ, Falls HD, Brodjian S, Dayton BD, Diaz GJ, Bush EN, Shapiro R, Droz BA, Knourek-Segel V, Hernandez LE, Marsh KC, Reilly RM, Sham HL, Collins CA, Kym PR..  (2007)  Constrained 7-fluorocarboxychromone-4-aminopiperidine based Melanin-concentrating hormone receptor 1 antagonists: the effects of chirality on substituted indan-1-ylamines.,  17  (4): [PMID:17188866] [10.1016/j.bmcl.2006.11.061]

2. Souers AJ, Iyengar RR, Judd AS, Beno DW, Gao J, Zhao G, Brune ME, Napier JJ, Mulhern MM, Lynch JK, Freeman JC, Wodka D, Chen CJ, Falls HD, Brodjian S, Dayton BD, Diaz GJ, Bush EN, Shapiro R, Droz BA, Knourek-Segel V, Hernandez LE, Marsh KC, Reilly RM, Sham HL, Collins CA, Kym PR..  (2007)  Constrained 7-fluorocarboxychromone-4-aminopiperidine based Melanin-concentrating hormone receptor 1 antagonists: the effects of chirality on substituted indan-1-ylamines.,  17  (4): [PMID:17188866] [10.1016/j.bmcl.2006.11.061]

3. Souers AJ, Iyengar RR, Judd AS, Beno DW, Gao J, Zhao G, Brune ME, Napier JJ, Mulhern MM, Lynch JK, Freeman JC, Wodka D, Chen CJ, Falls HD, Brodjian S, Dayton BD, Diaz GJ, Bush EN, Shapiro R, Droz BA, Knourek-Segel V, Hernandez LE, Marsh KC, Reilly RM, Sham HL, Collins CA, Kym PR..  (2007)  Constrained 7-fluorocarboxychromone-4-aminopiperidine based Melanin-concentrating hormone receptor 1 antagonists: the effects of chirality on substituted indan-1-ylamines.,  17  (4): [PMID:17188866] [10.1016/j.bmcl.2006.11.061]

Source

Source(1):

• Scientific Literature