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

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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

Showing 1 to 10 of 60 entries

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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