3-((4-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylamino)butylamino)methyl)benzoic acid

ID: ALA1213373

Chembl Id: CHEMBL1213373

PubChem CID: 25210542

Max Phase: Preclinical

Molecular Formula: C17H22N4O4

Molecular Weight: 346.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)

Standard InChI Key:  PLKKHOGCWCJFJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213373

   3-{[(4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}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: 346.39

Molecular Weight (Monoisotopic): 346.1641

AlogP: 0.42

#Rotatable Bonds: 10

Polar Surface Area: 127.08

Molecular Species: ZWITTERION

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: 9.78

CX LogP: -3.00

CX LogD: -3.84

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.69

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