ID: ALA3212707

Max Phase: Preclinical

Molecular Formula: C35H30F5N7O6

Molecular Weight: 625.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(-c2c[nH]c3ncnc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c23)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C33H29F2N7O4.C2HF3O2/c1-42(2)14-4-7-28(43)40-23-6-3-5-20(15-23)25-18-36-32-31(25)33(38-19-37-32)46-27-13-12-24(16-26(27)35)41-30(45)17-29(44)39-22-10-8-21(34)9-11-22;3-2(4,5)1(6)7/h3-13,15-16,18-19H,14,17H2,1-2H3,(H,39,44)(H,40,43)(H,41,45)(H,36,37,38);(H,6,7)/b7-4+;

Standard InChI Key:  XRVMCRGDUJLIGK-KQGICBIGSA-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: 625.64

Molecular Weight (Monoisotopic): 625.2249

AlogP: 5.72

#Rotatable Bonds: 11

Polar Surface Area: 141.34

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.44

CX Basic pKa: 8.78

CX LogP: 4.92

CX LogD: 3.50

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays