ID: ALA2419258

Max Phase: Preclinical

Molecular Formula: C20H18FN13O4

Molecular Weight: 523.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ncn2c(=O)n(CCN(CCn3nnc4c(C(N)=O)ncn4c3=O)c3ccc(F)cc3)nnc12

Standard InChI:  InChI=1S/C20H18FN13O4/c21-11-1-3-12(4-2-11)30(5-7-33-19(37)31-9-24-13(15(22)35)17(31)26-28-33)6-8-34-20(38)32-10-25-14(16(23)36)18(32)27-29-34/h1-4,9-10H,5-8H2,(H2,22,35)(H2,23,36)

Standard InChI Key:  QLVWOUOZWCIPKQ-UHFFFAOYSA-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: 523.45

Molecular Weight (Monoisotopic): 523.1589

AlogP: -2.57

#Rotatable Bonds: 9

Polar Surface Area: 219.58

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.16

CX Basic pKa: 2.03

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.30

References

1. Pletsas D, Garelnabi EA, Li L, Phillips RM, Wheelhouse RT..  (2013)  Synthesis and quantitative structure-activity relationship of imidazotetrazine prodrugs with activity independent of O6-methylguanine-DNA-methyltransferase, DNA mismatch repair, and p53.,  56  (17): [PMID:23895620] [10.1021/jm401121k]

Source

Source(1):

• Scientific Literature