ID: ALA3144189

Max Phase: Preclinical

Molecular Formula: C15H18N3O8P

Molecular Weight: 399.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/t11-,12+,13+/m0/s1

Standard InChI Key:  VOVNIQUVTRDMGX-YNEHKIRRSA-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: 399.30

Molecular Weight (Monoisotopic): 399.0832

AlogP: -0.46

#Rotatable Bonds: 5

Polar Surface Area: 177.10

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.23

CX Basic pKa: 3.31

CX LogP: -1.10

CX LogD: -4.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 0.75

References

1. Chang G, Schwepler D, Decedue CJ, Balzarini J, De Clercq E, Mertes MP..  (1988)  Linear free energy relationship studies of enzyme active site binding: thymidylate synthase.,  31  (6): [PMID:3373483] [10.1021/jm00401a013]

Source

Source(1):

• Scientific Literature