ID: ALA5086866

Max Phase: Preclinical

Molecular Formula: C32H57N5O13P2

Molecular Weight: 579.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1

Standard InChI:  InChI=1S/C20H27N3O13P2.2C6H15N/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30;2*1-4-7(5-2)6-3/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30);2*4-6H2,1-3H3/b21-15-;;/t14-,16-,17-,18-;;/m1../s1

Standard InChI Key:  WRKXUUIVLOYXQB-ULVNVMOCSA-N

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

Properties

Molecular Weight: 579.39

Molecular Weight (Monoisotopic): 579.1019

AlogP: -1.04

#Rotatable Bonds: 10

Polar Surface Area: 228.57

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.98

CX Basic pKa:

CX LogP: -0.25

CX LogD: -4.92

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 0.45

References

1. Scortichini M, Idris RM, Moschütz S, Keim A, Salmaso V, Dobelmann C, Oliva P, Losenkova K, Irjala H, Vaittinen S, Sandholm J, Yegutkin GG, Sträter N, Junker A, Müller CE, Jacobson KA..  (2022)  Structure-Activity Relationship of 3-Methylcytidine-5'-α,β-methylenediphosphates as CD73 Inhibitors.,  65  (3.0): [PMID:35080883] [10.1021/acs.jmedchem.1c01852]

Source

Source(1):

• Scientific Literature