ID: ALA4476613

Max Phase: Preclinical

Molecular Formula: C22H19N5O5

Molecular Weight: 433.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1

Standard InChI:  InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)

Standard InChI Key:  IXAPCYKVLYGBPQ-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: 433.42

Molecular Weight (Monoisotopic): 433.1386

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 163.19

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.86

CX Basic pKa: 1.97

CX LogP: 2.91

CX LogD: -0.24

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.54

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