ID: ALA3125363

Max Phase: Preclinical

Molecular Formula: C25H29FN4O

Molecular Weight: 420.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCCF)cc2)nn2c(C)cc(C)nc12

Standard InChI:  InChI=1S/C25H29FN4O/c1-5-29(6-2)23(31)17-22-24(28-30-19(4)16-18(3)27-25(22)30)21-13-11-20(12-14-21)10-8-7-9-15-26/h11-14,16H,5-7,9,15,17H2,1-4H3

Standard InChI Key:  CLVOYKWKTAVRQM-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: 420.53

Molecular Weight (Monoisotopic): 420.2325

AlogP: 4.53

#Rotatable Bonds: 7

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.40

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.54

References

1. Médran-Navarrete V, Damont A, Peyronneau MA, Kuhnast B, Bernards N, Pottier G, Marguet F, Puech F, Boisgard R, Dollé F..  (2014)  Preparation and evaluation of novel pyrazolo[1,5-a]pyrimidine acetamides, closely related to DPA-714, as potent ligands for imaging the TSPO 18kDa with PET.,  24  (6): [PMID:24560538] [10.1016/j.bmcl.2014.01.080]

Source

Source(1):

• Scientific Literature