ID: ALA5287243

Max Phase: Preclinical

Molecular Formula: C20H28N10O14P2

Molecular Weight: 694.45

Representations

Canonical SMILES:  NC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](N5C=NC6C(=O)NC(N)=NC65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)C(=O)N1

Standard InChI:  InChI=1S/C20H28N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-14,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,7?,8?,9-,10-,11-,12-,13?,14?,17-,18-/m1/s1

Standard InChI Key:  APDCWWDAKYCZGK-DCNAHEOSSA-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: 694.45

Molecular Weight (Monoisotopic): 694.1262

AlogP: -5.86

#Rotatable Bonds: 2

Polar Surface Area: 336.60

Molecular Species: ACID

HBA: 20

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.51

CX Basic pKa: 5.35

CX LogP: -5.73

CX LogD: -9.33

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 0.64

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