ID: ALA5205042

Max Phase: Preclinical

Molecular Formula: C21H20F6N6O4

Molecular Weight: 534.42

Representations

Canonical SMILES:  CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3C(F)F)cc2F)c1=O

Standard InChI:  InChI=1S/C21H20F6N6O4/c1-4-32-13(8-34)31-33(20(32)36)17-12(22)7-11(19(30-17)37-10(3)21(25,26)27)18(35)29-14-9(2)5-6-28-15(14)16(23)24/h5-7,10,16,34H,4,8H2,1-3H3,(H,29,35)/t10-/m0/s1

Standard InChI Key:  FSFIMKABUWVTOA-JTQLQIEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 534.42

Molecular Weight (Monoisotopic): 534.1450

AlogP: 3.30

#Rotatable Bonds: 8

Polar Surface Area: 124.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.98

CX Basic pKa: 2.80

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. Cisar JS, Pietsch C, DeRatt LG, Jacoby E, Kazmi F, Keohane C, Legenski K, Matico R, Shaffer P, Simonnet Y, Tanner A, Wang CY, Wang W, Attar R, Edwards JP, Kuduk SD..  (2022)  N-Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.,  65  (16.0): [PMID:35925768] [10.1021/acs.jmedchem.2c00788]

Source

Source(1):

• Scientific Literature