NPASS drugs

Drug Information

Drug ID:	NPD6062
Drug Name:	Pipotiazine
Molecular Formula:	C24H33N3O3S2
Canonical SMILES:	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
Standard InCHI:	InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
Standard InCHIKey:	JOMHSQGEWSNUKU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6062

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	150
0.1-0.2	2067
0.2-0.3	13691
0.3-0.4	11096
0.4-0.5	3439
0.5-0.6	440
0.6-0.7	6
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	0.7181	NPC473417
Remote Similarity	0.6619	NPC328877
Remote Similarity	0.6463	NPC218710
Remote Similarity	0.6446	NPC321617
Remote Similarity	0.6357	NPC291610
Remote Similarity	0.6036	NPC264589
Remote Similarity	0.6012	NPC320863
Remote Similarity	0.5928	NPC470301
Remote Similarity	0.5847	NPC473880
Remote Similarity	0.5839	NPC328590
Remote Similarity	0.5833	NPC186284
Remote Similarity	0.5833	NPC22082
Remote Similarity	0.5833	NPC472106
Remote Similarity	0.581	NPC472101
Remote Similarity	0.581	NPC472120
Remote Similarity	0.5805	NPC475763
Remote Similarity	0.5796	NPC475915
Remote Similarity	0.5774	NPC243162
Remote Similarity	0.5758	NPC313352
Remote Similarity	0.5756	NPC472100
Remote Similarity	0.573	NPC475097
Remote Similarity	0.5699	NPC472122
Remote Similarity	0.5699	NPC24594
Remote Similarity	0.5676	NPC472123
Remote Similarity	0.5668	NPC326575
Remote Similarity	0.5659	NPC475420
Remote Similarity	0.5657	NPC318086
Remote Similarity	0.5652	NPC472118
Remote Similarity	0.5641	NPC313449
Remote Similarity	0.5635	NPC472117
Remote Similarity	0.5632	NPC212799
Remote Similarity	0.5617	NPC252794
Remote Similarity	0.5611	NPC84508
Remote Similarity	0.5608	NPC472105
Remote Similarity	0.5608	NPC187827
Remote Similarity	0.5607	NPC470824

Drug Structure

NPD6062 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 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 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010508
DrugBank	DB01621
ChEMBL	CHEMBL398880
IUPHAR/BPS	7557
PharmaGKB	PA10158
KEGG Drug	D08385
PubChem CID	62867
ChEBI
CAS Number	39860-99-6

Drug Properties

Molecular Weight	475.20
ALogP	-1.9753
MLogP	3.22
XLogP	3.461
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	97.77
RO5 Violation	0