NPASS drugs

Drug Information

Drug ID:	NPD4553
Drug Name:	Quetiapine
Molecular Formula:	C21H25N3O2S
Canonical SMILES:	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
Standard InCHI:	InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
Standard InCHIKey:	URKOMYMAXPYINW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4553

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	187
0.1-0.2	2265
0.2-0.3	11618
0.3-0.4	12119
0.4-0.5	3938
0.5-0.6	746
0.6-0.7	16
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC321617
Remote Similarity	0.671	NPC473417
Remote Similarity	0.6645	NPC283130
Remote Similarity	0.6645	NPC328683
Remote Similarity	0.6369	NPC476950
Remote Similarity	0.6333	NPC288232
Remote Similarity	0.6207	NPC172937
Remote Similarity	0.6207	NPC94167
Remote Similarity	0.619	NPC164802
Remote Similarity	0.6188	NPC226662
Remote Similarity	0.6185	NPC471132
Remote Similarity	0.6111	NPC291610
Remote Similarity	0.6093	NPC296163
Remote Similarity	0.6039	NPC192209
Remote Similarity	0.6037	NPC313352
Remote Similarity	0.6027	NPC328877
Remote Similarity	0.6012	NPC325479
Remote Similarity	0.5978	NPC88970
Remote Similarity	0.5967	NPC300631
Remote Similarity	0.5963	NPC478079
Remote Similarity	0.5932	NPC84317
Remote Similarity	0.593	NPC324445
Remote Similarity	0.5924	NPC317564
Remote Similarity	0.5912	NPC471130
Remote Similarity	0.5882	NPC187036
Remote Similarity	0.5868	NPC325599
Remote Similarity	0.5843	NPC184437
Remote Similarity	0.5833	NPC313449
Remote Similarity	0.5824	NPC470301
Remote Similarity	0.5808	NPC300299
Remote Similarity	0.5805	NPC254798
Remote Similarity	0.5804	NPC108339
Remote Similarity	0.5796	NPC264580
Remote Similarity	0.5778	NPC154478
Remote Similarity	0.5765	NPC243162
Remote Similarity	0.5762	NPC302790
Remote Similarity	0.5723	NPC320863
Remote Similarity	0.5714	NPC133261
Remote Similarity	0.5714	NPC85651
Remote Similarity	0.5696	NPC220698
Remote Similarity	0.569	NPC470824
Remote Similarity	0.5689	NPC256893
Remote Similarity	0.5683	NPC138293
Remote Similarity	0.5683	NPC113056
Remote Similarity	0.5657	NPC472100
Remote Similarity	0.564	NPC2823
Remote Similarity	0.5638	NPC474430
Remote Similarity	0.5636	NPC101372
Remote Similarity	0.5634	NPC78154
Remote Similarity	0.5631	NPC66699
Remote Similarity	0.5629	NPC53044
Remote Similarity	0.5629	NPC207428
Remote Similarity	0.5628	NPC471053
Remote Similarity	0.5628	NPC471051
Remote Similarity	0.5628	NPC471052
Remote Similarity	0.5625	NPC302169
Remote Similarity	0.5608	NPC472122
Remote Similarity	0.5608	NPC24594
Remote Similarity	0.5602	NPC9856
Remote Similarity	0.56	NPC469974

Drug Structure

NPD4553 OpenBabel08211705262D 28 31 0 0 0 0 0 0 0 0999 V2000 1.3972 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.7331 0.0000 C 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 3.5469 0.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -0.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -1.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -1.8565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -3.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003337; DAP001503; DAP000001
DrugBank	DB01224
ChEMBL	CHEMBL716
IUPHAR/BPS	50
PharmaGKB	PA451201
KEGG Drug
PubChem CID	5002; 6918224
ChEBI	8707
CAS Number	111974-69-7

Drug Properties

Molecular Weight	383.17
ALogP	-0.3944
MLogP	3.11
XLogP	3.855
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	73.6
RO5 Violation	0