(2S,5S)-2-Amino-5-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)-7-(3-carbamoylphenyl)hept-6-ynoic Acid

ID: ALA4591248

Chembl Id: CHEMBL4591248

PubChem CID: 139267760

Max Phase: Preclinical

Molecular Formula: C24H27N7O6

Molecular Weight: 509.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(C#C[C@@H](CC[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/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1

Standard InChI Key:  QRKSTGPKAQGBDD-GGPTZFPQSA-N

Alternative Forms

1. Parent:

   

   ALA4591248

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.52

Molecular Weight (Monoisotopic): 509.2023

AlogP: -0.62

#Rotatable Bonds: 8

Polar Surface Area: 225.72

Molecular Species: ZWITTERION

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.58

CX Basic pKa: 9.52

CX LogP: -2.56

CX LogD: -2.56

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: 0.52

References

1. 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]

Source

Source(1):

• Scientific Literature