NPASS drugs

Drug Information

Drug ID:	NPD2776
Drug Name:
Molecular Formula:	C18H15FN4O
Canonical SMILES:	N#Cc1ccc(cc1)C(n1cncn1)C(Cc1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2
Standard InCHIKey:	SLJZVZKQYSKYNV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2776

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	224
0.1-0.2	1387
0.2-0.3	9926
0.3-0.4	13704
0.4-0.5	5238
0.5-0.6	407
0.6-0.7	3
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8417	NPC52764
Remote Similarity	0.6471	NPC469975
Remote Similarity	0.6194	NPC326232
Remote Similarity	0.6078	NPC101139
Remote Similarity	0.5849	NPC316896
Remote Similarity	0.5782	NPC228400
Remote Similarity	0.5782	NPC214200
Remote Similarity	0.5776	NPC328683
Remote Similarity	0.5776	NPC283130
Remote Similarity	0.5758	NPC226662
Remote Similarity	0.5733	NPC211551
Remote Similarity	0.5698	NPC168861
Remote Similarity	0.5686	NPC292758
Remote Similarity	0.5686	NPC65855
Remote Similarity	0.5673	NPC214988
Remote Similarity	0.5667	NPC194390
Remote Similarity	0.5667	NPC226778
Remote Similarity	0.5667	NPC224610
Remote Similarity	0.5667	NPC113326
Remote Similarity	0.5667	NPC304761
Remote Similarity	0.5667	NPC150254
Remote Similarity	0.5667	NPC88267
Remote Similarity	0.5667	NPC147000
Remote Similarity	0.5655	NPC108339
Remote Similarity	0.5641	NPC254762
Remote Similarity	0.564	NPC62995
Remote Similarity	0.5617	NPC252878

Drug Structure

NPD2776 OpenBabel08211702552D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 2 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 20 3 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 21 2 0 0 0 0 12 23 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011118
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.12
ALogP	0.0289
MLogP	2.78
XLogP	3.311
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	74.73
RO5 Violation	0