ID: ALA4067973

Max Phase: Preclinical

Molecular Formula: C24H32N8O6

Molecular Weight: 528.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: NC(=O)c1cccc(CCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1

Standard InChI: InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1

Standard InChI Key: HSCPXDPGPWYINM-NMNPZVDOSA-N

Associated Targets(Human)

Nicotinamide N-methyltransferase 469 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Protein arginine N-methyltransferase 7 86 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pre-miRNA 5'-monophosphate methyltransferase 12 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

N-lysine methyltransferase SMYD2 395 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSC-2 771 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Properties

Molecular Weight: 528.57	Molecular Weight (Monoisotopic): 528.2445	AlogP: -1.14	#Rotatable Bonds: 12
Polar Surface Area: 228.96	Molecular Species: ZWITTERION	HBA: 12	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.66	CX Basic pKa: 9.52	CX LogP: -3.53	CX LogD: -4.45
Aromatic Rings: 3	Heavy Atoms: 38	QED Weighted: 0.16	Np Likeness Score: 0.27

References

1. Babault N, Allali-Hassani A, Li F, Fan J, Yue A, Ju K, Liu F, Vedadi M, Liu J, Jin J.. (2018) Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT)., 61 (4): [PMID:29320176] [10.1021/acs.jmedchem.7b01422]
2. Gao Y, van Haren MJ, Moret EE, Rood JJM, Sartini D, Salvucci A, Emanuelli M, Craveur P, Babault N, Jin J, Martin NI.. (2019) Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT) with Enhanced Activity., 62 (14): [PMID:31265285] [10.1021/acs.jmedchem.9b00413]
3. Policarpo RL, Decultot L, May E, Kuzmič P, Carlson S, Huang D, Chu V, Wright BA, Dhakshinamoorthy S, Kannt A, Rani S, Dittakavi S, Panarese JD, Gaudet R, Shair MD.. (2019) High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT)., 62 (21): [PMID:31589440] [10.1021/acs.jmedchem.9b01238]