NPASS drugs

Drug Information

Drug ID:	NPD6625
Drug Name:	Tritoqualine
Molecular Formula:	C26H32N2O8
Canonical SMILES:	CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
Standard InCHI:	InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
Standard InCHIKey:	IRGJVQIJENCTQF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6625

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	332
0.1-0.2	1588
0.2-0.3	4778
0.3-0.4	8019
0.4-0.5	4661
0.5-0.6	8749
0.6-0.7	2559
0.7-0.8	186
0.8-0.85	18
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8333	NPC328700
Intermediate Similarity	0.8333	NPC202771
Intermediate Similarity	0.8333	NPC119818
Intermediate Similarity	0.8333	NPC2173
Intermediate Similarity	0.8303	NPC195120
Intermediate Similarity	0.8303	NPC87560
Intermediate Similarity	0.8227	NPC118154
Intermediate Similarity	0.8227	NPC157983
Intermediate Similarity	0.8143	NPC70290
Intermediate Similarity	0.8143	NPC124302

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Drug Structure

NPD6625 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.0888 -4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -4.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -3.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -3.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 -0.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 28 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 29 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	500.22
ALogP	-0.3178
MLogP	3.22
XLogP	1.374
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	110.94
RO5 Violation	0