ID: ALA3144195

Max Phase: Preclinical

Molecular Formula: C16H18N3O9P

Molecular Weight: 427.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C16H18N3O9P/c17-14(21)9-3-1-8(2-4-9)10-6-19(16(23)18-15(10)22)13-5-11(20)12(28-13)7-27-29(24,25)26/h1-4,6,11-13,20H,5,7H2,(H2,17,21)(H,18,22,23)(H2,24,25,26)/t11-,12+,13+/m0/s1

Standard InChI Key:  IRZJBSZMYWHGTO-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: 427.31

Molecular Weight (Monoisotopic): 427.0781

AlogP: -0.94

#Rotatable Bonds: 6

Polar Surface Area: 194.17

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.24

CX Basic pKa:

CX LogP: -1.28

CX LogD: -4.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: 0.48

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