ID: ALA1801338

Max Phase: Preclinical

Molecular Formula: C30H33ClF2N4O

Molecular Weight: 539.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1

Standard InChI:  InChI=1S/C30H33ClF2N4O/c1-21(36-18-14-29(32,33)20-36)22-11-16-35(17-12-22)27(38)10-13-30(23-6-8-24(31)9-7-23)26-5-3-2-4-25(26)28-34-15-19-37(28)30/h2-9,15,19,21-22H,10-14,16-18,20H2,1H3

Standard InChI Key:  JDVSLSGSBKIBLY-UHFFFAOYSA-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: 539.07

Molecular Weight (Monoisotopic): 538.2311

AlogP: 6.06

#Rotatable Bonds: 6

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.95

CX LogP: 5.38

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.68

References

1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT..  (2010)  Tricyclic imidazole antagonists of the Neuropeptide S Receptor.,  20  (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016]

Source

Source(1):

• Scientific Literature