ID: ALA4544605

Max Phase: Preclinical

Molecular Formula: C21H17N5O4

Molecular Weight: 403.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)

Standard InChI Key:  DCQTYKQXUDEDCB-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: 403.40

Molecular Weight (Monoisotopic): 403.1281

AlogP: 2.37

#Rotatable Bonds: 5

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: 4.16

CX Basic pKa: 2.52

CX LogP: 2.36

CX LogD: -0.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

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