ID: ALA3903677

Max Phase: Preclinical

Molecular Formula: C28H32ClF7N4O2

Molecular Weight: 588.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H](C(N)=O)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl

Standard InChI:  InChI=1S/C28H31F7N4O2.ClH/c1-15-10-20(29)4-5-21(15)23-14-26(7-6-22(37-26)24(36)40)8-9-39(23)25(41)38(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,37H,6-9,14H2,1-3H3,(H2,36,40);1H/t16-,22-,23-,26+;/m1./s1

Standard InChI Key:  IHNZKTCEVUQOJX-BWQDHOQWSA-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: 588.57

Molecular Weight (Monoisotopic): 588.2335

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 78.67

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 4.72

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -0.59

References

1.  (2011)  Spiro (Piperidine-4,2''-Pyrrolidine)-1-(3,5-Trifluoromethyl Phenyl) Methylcarboxamides As NK1 Tachikynin Receptor Antagonists, 

Source

Source(1):

• Patent Bioactivity Data