ID: ALA4101283

Max Phase: Preclinical

Molecular Formula: C18H16F3N7O2

Molecular Weight: 419.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C18H16F3N7O2/c1-8-14-17(30)24-9(2)25-28(14)16(23-8)13-12(7-29)26-27(3)15(13)11-5-4-10(6-22-11)18(19,20)21/h4-6,29H,7H2,1-3H3,(H,24,25,30)

Standard InChI Key:  JVQKLTPBTZQCDK-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: 419.37

Molecular Weight (Monoisotopic): 419.1318

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 113.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 2.27

CX LogP: -0.09

CX LogD: -0.10

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.28

References

1. Obach RS, Walker GS, Sharma R, Jenkinson S, Tran TP, Stepan AF..  (2018)  Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors.,  61  (8): [PMID:29601185] [10.1021/acs.jmedchem.8b00116]

Source

Source(1):

• Scientific Literature