ID: ALA234097

Max Phase: Preclinical

Molecular Formula: C24H22F3N5O2

Molecular Weight: 469.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)c2ccno2)CC1

Standard InChI:  InChI=1S/C24H22F3N5O2/c25-24(26,27)18-5-2-1-4-17(18)23(15-28)10-7-16(8-11-23)14-30-21-19(6-3-12-29-21)32-22(33)20-9-13-31-34-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,29,30)(H,32,33)

Standard InChI Key:  GNNDELPJNRLQIM-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: 469.47

Molecular Weight (Monoisotopic): 469.1726

AlogP: 5.40

#Rotatable Bonds: 6

Polar Surface Area: 103.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.33

CX Basic pKa: 5.94

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.26

References

1. Su DS, Lim JL, Markowitz MK, Wan BL, Murphy KL, Reiss DR, Harrell CM, O'Malley SS, Ransom RW, Chang RS, Pettibone DJ, Tang C, Prueksaritanont T, Freidinger RM, Bock MG..  (2007)  Potent bradykinin B1 receptor antagonists: 4-substituted phenyl cyclohexanes.,  17  (11): [PMID:17428657] [10.1016/j.bmcl.2007.03.059]

Source

Source(1):

• Scientific Literature