ID: ALA5269771

Max Phase: Preclinical

Molecular Formula: C22H22ClF4N7O4

Molecular Weight: 559.91

Representations

Canonical SMILES:  NC(=O)[C@H]1CCN(c2ncnc([N+](=O)[O-])c2F)C[C@@H]1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O

Standard InChI:  InChI=1S/C22H22ClF4N7O4/c23-12-6-11(22(25,26)27)7-13(8-12)31-15-2-1-4-33(21(15)36)16-9-32(5-3-14(16)18(28)35)19-17(24)20(34(37)38)30-10-29-19/h6-8,10,14-16,31H,1-5,9H2,(H2,28,35)/t14-,15?,16-/m0/s1

Standard InChI Key:  PAAMBZSIJHLSRM-AQOJYXMDSA-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: 559.91

Molecular Weight (Monoisotopic): 559.1358

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 147.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.39

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.20

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature