ID: ALA5276324

Max Phase: Preclinical

Molecular Formula: C20H27N11O13P2

Molecular Weight: 691.45

Representations

Canonical SMILES:  NC1=NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)nc(N)nc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)C2N1

Standard InChI:  InChI=1S/C20H27N11O13P2/c21-13-7-14(27-19(22)26-13)30(3-24-7)17-9(32)11-5(41-17)1-39-46(37,38)44-12-6(2-40-45(35,36)43-11)42-18(10(12)33)31-4-25-8-15(31)28-20(23)29-16(8)34/h3-6,8-12,15,17-18,32-33H,1-2H2,(H,35,36)(H,37,38)(H4,21,22,26,27)(H3,23,28,29,34)/t5-,6-,8?,9-,10-,11-,12-,15?,17-,18-/m1/s1

Standard InChI Key:  PWEYYADSJWXHBV-JJHYSSHZSA-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: 691.45

Molecular Weight (Monoisotopic): 691.1265

AlogP: -4.16

#Rotatable Bonds: 2

Polar Surface Area: 349.16

Molecular Species: ACID

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.52

CX Basic pKa: 7.05

CX LogP: -8.76

CX LogD: -7.44

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: 0.63

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