ID: ALA4570248

Max Phase: Preclinical

Molecular Formula: C22H19N5O4

Molecular Weight: 417.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2[nH]cc(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)

Standard InChI Key:  BBGUOTHUKQSSGG-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: 417.43

Molecular Weight (Monoisotopic): 417.1437

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 153.96

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.94

CX Basic pKa: 3.23

CX LogP: 1.74

CX LogD: -1.04

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.53

References

1. Czyzyk DJ, Valhondo M, Deiana L, Tirado-Rives J, Jorgensen WL, Anderson KS..  (2019)  Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.,  183  [PMID:31536894] [10.1016/j.ejmech.2019.111673]

Source

Source(1):

• Scientific Literature