ID: ALA4470115

Max Phase: Preclinical

Molecular Formula: C30H20F2N6O3

Molecular Weight: 550.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1

Standard InChI:  InChI=1S/C30H20F2N6O3/c31-18-3-9-22(10-4-18)38-15-1-2-24(30(38)40)29(39)37-21-8-12-27(25(32)16-21)41-26-13-14-35-28(34)23(26)11-7-20-6-5-19(33)17-36-20/h1-6,8-10,12-17H,33H2,(H2,34,35)(H,37,39)

Standard InChI Key:  OJUQYRUOIGTYSD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.53

Molecular Weight (Monoisotopic): 550.1565

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 138.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: 5.63

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.46

References

1. Hart AC, Abell L, Guo J, Mertzman ME, Padmanabha R, Macor JE, Chaudhry C, Lu H, O'Malley K, Shaw PJ, Weigelt C, Pokross M, Kish K, Kim KS, Cornelius L, Douglas AE, Calambur D, Zhang P, Carpenter B, Pitts WJ..  (2020)  Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage.,  11  (3): [PMID:32184955] [10.1021/acsmedchemlett.9b00065]

Source

Source(1):

• Scientific Literature