ID: ALA5285324

Max Phase: Preclinical

Molecular Formula: C19H20N8O3S

Molecular Weight: 440.49

Representations

Canonical SMILES:  NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3[nH]cnc23)[C@H]2C=C[C@@H]1C2

Standard InChI:  InChI=1S/C19H20N8O3S/c20-16(28)13-9-4-5-10(6-9)14(13)25-18-15-17(23-8-22-15)26-19(27-18)24-11-2-1-3-12(7-11)31(21,29)30/h1-5,7-10,13-14H,6H2,(H2,20,28)(H2,21,29,30)(H3,22,23,24,25,26,27)/t9-,10+,13+,14-/m1/s1

Standard InChI Key:  HHNOXKYUNCWCES-XXSPCDMZSA-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: 440.49

Molecular Weight (Monoisotopic): 440.1379

AlogP: 0.83

#Rotatable Bonds: 6

Polar Surface Area: 181.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.60

CX Basic pKa: 4.68

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.08

References

1. Sharma S, Singh J, Ojha R, Singh H, Kaur M, Bedi PMS, Nepali K..  (2016)  Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors.,  112  [PMID:26907156] [10.1016/j.ejmech.2016.02.018]

Source

Source(1):

• Scientific Literature