ID: ALA555910

Max Phase: Preclinical

Molecular Formula: C37H29F2N3O2

Molecular Weight: 585.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(CN2CCc3c(c4ccccc4n3Cc3cccc(/C=C/c4ccc5cc(F)c(F)cc5n4)c3)C2)cc1

Standard InChI:  InChI=1S/C37H29F2N3O2/c38-32-19-28-13-15-29(40-34(28)20-33(32)39)14-10-24-4-3-5-26(18-24)22-42-35-7-2-1-6-30(35)31-23-41(17-16-36(31)42)21-25-8-11-27(12-9-25)37(43)44/h1-15,18-20H,16-17,21-23H2,(H,43,44)/b14-10+

Standard InChI Key:  FEBXKJNGRCVYFS-GXDHUFHOSA-N

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

Properties

Molecular Weight: 585.65

Molecular Weight (Monoisotopic): 585.2228

AlogP: 7.94

#Rotatable Bonds: 7

Polar Surface Area: 58.36

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: 7.10

CX LogP: 5.51

CX LogD: 5.14

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.91

References

1. Bonjoch J, Diaba F, Pagès L, Pérez D, Soca L, Miralpeix M, Vilella D, Anton P, Puig C..  (2009)  Synthesis and structure-activity relationships of gamma-carboline derivatives as potent and selective cysLT(1) antagonists.,  19  (15): [PMID:19505824] [10.1016/j.bmcl.2009.05.094]

Source

Source(1):

• Scientific Literature