ID: ALA5280499

Max Phase: Preclinical

Molecular Formula: C21H26N10O13P2

Molecular Weight: 688.44

Representations

Canonical SMILES:  Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5C(O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3ccc4c(=O)nc(N)[nH]c43)c2n1

Standard InChI:  InChI=1S/C21H26N10O13P2/c22-14-9-16(28-20(23)26-14)31(5-25-9)18-11(33)12-8(42-18)4-40-46(37,38)44-13-10(32)7(3-39-45(35,36)43-12)41-19(13)30-2-1-6-15(30)27-21(24)29-17(6)34/h1-2,5,7-8,10-13,18-19,32-33H,3-4H2,(H,35,36)(H,37,38)(H4,22,23,26,28)(H3,24,27,29,34)/t7-,8-,10?,11-,12-,13-,18-,19-/m1/s1

Standard InChI Key:  XYNCCYMICCSODD-PWFDKFLXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 688.44

Molecular Weight (Monoisotopic): 688.1156

AlogP: -2.15

#Rotatable Bonds: 2

Polar Surface Area: 342.78

Molecular Species: ACID

HBA: 20

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.51

CX Basic pKa: 6.80

CX LogP: -6.74

CX LogD: -6.59

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 0.55

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature