ID: ALA3391712

Max Phase: Preclinical

Molecular Formula: C22H25F3N4O6

Molecular Weight: 384.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H24N4O4.C2HF3O2/c1-21-19-22(2)11-13-14-15(17(26)23(3)16(14)25)20(24(13)19,18(27)28-4)10-12-8-6-5-7-9-12;3-2(4,5)1(6)7/h5-9,13-15H,10-11H2,1-4H3;(H,6,7)/t13-,14+,15-,20-;/m1./s1

Standard InChI Key:  OZKJOJXRUISVAA-NFCXNVDASA-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: 384.44

Molecular Weight (Monoisotopic): 384.1798

AlogP: -0.01

#Rotatable Bonds: 3

Polar Surface Area: 82.52

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 0.67

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays