ID: ALA3084890

Max Phase: Preclinical

Molecular Formula: C27H35FN2O2S

Molecular Weight: 470.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCC1c2ccc(F)cc2CCC1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C27H35FN2O2S/c1-2-6-26-25-15-14-23(28)17-22(25)13-16-27(26)29-18-20-9-11-21(12-10-20)19-30-33(31,32)24-7-4-3-5-8-24/h2-5,7-8,14-15,17,20-21,26-27,29-30H,1,6,9-13,16,18-19H2/t20-,21-,26?,27?

Standard InChI Key:  ZIYDLWAHMHYRTG-VNJSAXHHSA-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: 470.65

Molecular Weight (Monoisotopic): 470.2403

AlogP: 5.17

#Rotatable Bonds: 9

Polar Surface Area: 58.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.10

CX Basic pKa: 10.95

CX LogP: 5.03

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -0.65

References

1. Youngman MA, McNally JJ, Lovenberg TW, Reitz AB, Willard NM, Nepomuceno DH, Wilson SJ, Crooke JJ, Rosenthal D, Vaidya AH, Dax SL..  (2000)  alpha-Substituted N-(sulfonamido)alkyl-beta-aminotetralins: potent and selective neuropeptide Y Y5 receptor antagonists.,  43  (3): [PMID:10669561] [10.1021/jm990468g]

Source

Source(1):

• Scientific Literature