Compound J0C

Canonical SMILES:

NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1

InChi:

InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)

SMARTS:

[#7]-[#6]1:[#7]:[#6](=[#8]):[#6]2:[#6](-[#6]-[#7]-[#6]-[#6]-[#6]3(-[#6]-[#6]-[#6]#[#6])-[#7]=[#7]-3):[#6]:[#7]:[#6]:2:[#7]:1

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
7e9e	March 4, 2021	Balaratnam Sumirtha, Rhodes Curran, Bume Desta Doro, Connelly Colleen, Lai Christopher C., Kelley James A., Yazdani Kamyar, Homan Philip J., Incarnato Danny, Numata Tomoyuki, Schneekloth Jr John S.. 2021. A chemical probe based on the PreQ1 metabolite enables transcriptome-wide mapping of binding sites Nature Communications
7e9i	March 4, 2021	Balaratnam Sumirtha, Rhodes Curran, Bume Desta Doro, Connelly Colleen, Lai Christopher C., Kelley James A., Yazdani Kamyar, Homan Philip J., Incarnato Danny, Numata Tomoyuki, Schneekloth Jr John S.. 2021. A chemical probe based on the PreQ1 metabolite enables transcriptome-wide mapping of binding sites Nature Communications

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

HARIBOSS