NPASS drugs

Drug Information

Drug ID:	NPD5502
Drug Name:	Dithiazanine Iodide
Molecular Formula:	C23H23N2S2.HI
Canonical SMILES:	CC[n+]1c(C=CC=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
Standard InCHI:	InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
Standard InCHIKey:	MNQDKWZEUULFPX-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5502

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	1485
0.1-0.2	11342
0.2-0.3	12852
0.3-0.4	2420
0.4-0.5	1853
0.5-0.6	790
0.6-0.7	141
0.7-0.8	2
0.8-0.85	4
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8741	NPC273714
Intermediate Similarity	0.8417	NPC287895
Intermediate Similarity	0.8333	NPC69277
Intermediate Similarity	0.8143	NPC151779
Intermediate Similarity	0.8054	NPC320863
Intermediate Similarity	0.7987	NPC161108
Intermediate Similarity	0.7353	NPC164228
Remote Similarity	0.6975	NPC148592
Remote Similarity	0.6893	NPC49051
Remote Similarity	0.6872	NPC188104

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Drug Structure

NPD5502 OpenBabel08211708292D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1806 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1806 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -3.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -2.1942 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5485 -2.9557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -2.9073 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 3 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 3 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 3 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 M CHG 2 25 1 28 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	391.13
ALogP	1.8686
MLogP	3.55
XLogP	7.264
HDA	1
HBD	0
Rotatable Bonds	7
TPSA	60.66
RO5 Violation	1