3-(8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dienyl)benzoic acid

ID: ALA1213371

Chembl Id: CHEMBL1213371

PubChem CID: 25210531

Max Phase: Preclinical

Molecular Formula: C15H14N4O6

Molecular Weight: 346.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

Standard InChI Key:  TUYDQQMKXSQIQG-GONBZBRSSA-N

Alternative Forms

1. Parent:

   

   ALA1213371

   3-[(1e,7e)-8-(2,6-Dioxo-1,2,3,6-Tetrahydropyrimidin-4-Yl)-3,6-Dioxa-2,7-Diazaocta-1,7-Dien-1-Yl]benzoic Acid

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

Calculated Properties

Molecular Weight: 346.30

Molecular Weight (Monoisotopic): 346.0913

AlogP: 0.16

#Rotatable Bonds: 8

Polar Surface Area: 146.20

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.01

CX Basic pKa: 2.98

CX LogP: 0.19

CX LogD: -2.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -0.42

References

1. Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT..  (2009)  Impact of linker strain and flexibility in the design of a fragment-based inhibitor.,  5  (6): [PMID:19396178] [10.1038/nchembio.163]

Source

Source(1):

• Scientific Literature