NPASS drugs

Drug Information

Drug ID:	NPD2795
Drug Name:
Molecular Formula:	C18H16N6S2
Canonical SMILES:	[C-]#[N+]/C(=C(Sc1ccccc1N)/N)/C(=C(/Sc1ccccc1N)N)/C#N
Standard InCHI:	InChI=1S/C18H16N6S2/c1-24-16(18(23)26-15-9-5-3-7-13(15)21)11(10-19)17(22)25-14-8-4-2-6-12(14)20/h2-9H,20-23H2/b17-11+,18-16-
Standard InCHIKey:	OSXOBXXOVNWNOP-UNEKJRSWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2795

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	686
0.1-0.2	9547
0.2-0.3	12503
0.3-0.4	6737
0.4-0.5	1236
0.5-0.6	155
0.6-0.7	25
0.7-0.8	1
0.8-0.85	0
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	0.7778	NPC328877
Remote Similarity	0.6887	NPC315403
Remote Similarity	0.6837	NPC301874
Remote Similarity	0.6827	NPC229477
Remote Similarity	0.6822	NPC191444
Remote Similarity	0.6771	NPC271732
Remote Similarity	0.6729	NPC176858
Remote Similarity	0.6698	NPC43655
Remote Similarity	0.6574	NPC107135
Remote Similarity	0.6566	NPC66775
Remote Similarity	0.6565	NPC473417
Remote Similarity	0.6545	NPC108800
Remote Similarity	0.6389	NPC262295
Remote Similarity	0.633	NPC30445
Remote Similarity	0.633	NPC297532
Remote Similarity	0.633	NPC111233
Remote Similarity	0.6321	NPC134825
Remote Similarity	0.6273	NPC173991
Remote Similarity	0.6239	NPC291610
Remote Similarity	0.6132	NPC307456
Remote Similarity	0.6116	NPC434
Remote Similarity	0.6116	NPC79618
Remote Similarity	0.6071	NPC92689
Remote Similarity	0.6066	NPC302790
Remote Similarity	0.6019	NPC119677
Remote Similarity	0.6019	NPC15839
Remote Similarity	0.5979	NPC22627
Remote Similarity	0.5972	NPC320863
Remote Similarity	0.5929	NPC78154
Remote Similarity	0.5917	NPC474430
Remote Similarity	0.5891	NPC313449
Remote Similarity	0.5882	NPC328590
Remote Similarity	0.5867	NPC161108
Remote Similarity	0.5859	NPC218710
Remote Similarity	0.5852	NPC273714
Remote Similarity	0.5852	NPC69277
Remote Similarity	0.5818	NPC169016
Remote Similarity	0.5814	NPC125416
Remote Similarity	0.5811	NPC321617
Remote Similarity	0.5776	NPC476483
Remote Similarity	0.5714	NPC475915
Remote Similarity	0.5702	NPC240134
Remote Similarity	0.5693	NPC151779
Remote Similarity	0.5667	NPC323726
Remote Similarity	0.562	NPC252794
Remote Similarity	0.5616	NPC473429
Remote Similarity	0.5612	NPC287895
Remote Similarity	0.5607	NPC98269
Remote Similarity	0.5607	NPC325662

Drug Structure

NPD2795 OpenBabel08211702552D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.5981 2.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 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 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 3 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 19 3 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 1 -1 24 1 M END $$$$

External Identifiers

TTD	DCL000656
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16760691
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.09
ALogP	-2.9158
MLogP	2.56
XLogP	2.242
HDA	5
HBD	4
Rotatable Bonds	9
TPSA	182.83
RO5 Violation	0