N-Carbamimidoyl-2-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]ethyl}phenyl)acetamide hemi(2R,3R)-tartrate

ID: ALA4071187

PubChem CID: 146029980

Max Phase: Preclinical

Molecular Formula: C42H54N12O10

Molecular Weight: 368.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI: InChI=1S/2C19H24N6O2.C4H6O6/c2*20-18(21)24-17(26)11-15-3-1-2-14(10-15)4-5-16-12-22-19(23-13-16)25-6-8-27-9-7-25;5-1(3(7)8)2(6)4(9)10/h2*1-3,10,12-13H,4-9,11H2,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

Standard InChI Key: YJXKJVSKHZXDHL-CEAXSRTFSA-N

Molfile:

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M  END

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

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: 368.44	Molecular Weight (Monoisotopic): 368.1961	AlogP: 0.65	#Rotatable Bonds: 6
Polar Surface Area: 117.22	Molecular Species: BASE	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.44	CX Basic pKa: 8.84	CX LogP: 1.71	CX LogD: 0.30
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.51	Np Likeness Score: -1.07

References

1. Yamaki S, Yamada H, Nagashima A, Kondo M, Shimada Y, Kadono K, Yoshihara K.. (2017) Synthesis and structure activity relationships of carbamimidoylcarbamate derivatives as novel vascular adhesion protein-1 inhibitors., 25 (21): [PMID:28988626] [10.1016/j.bmc.2017.09.036]

N-Carbamimidoyl-2-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]ethyl}phenyl)acetamide hemi(2R,3R)-tartrate

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source