NPASS drugs

Drug Information

Drug ID:	NPD7846
Drug Name:	Trypan Blue
Molecular Formula:	C34H28N6O14S4.4Na
Canonical SMILES:	Cc1cc(ccc1/N=N/c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-])c1ccc(c(c1)C)/N=N/c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Standard InCHI:	InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
Standard InCHIKey:	GLNADSQYFUSGOU-GPTZEZBUSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7846

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	441
0.1-0.2	2476
0.2-0.3	10129
0.3-0.4	7509
0.4-0.5	9697
0.5-0.6	633
0.6-0.7	2
0.7-0.8	3
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	0.779	NPC288430
Intermediate Similarity	0.7557	NPC322283
Intermediate Similarity	0.7006	NPC473429
Remote Similarity	0.6448	NPC470090
Remote Similarity	0.6056	NPC328590
Remote Similarity	0.5972	NPC212163
Remote Similarity	0.5917	NPC295676
Remote Similarity	0.5874	NPC285941
Remote Similarity	0.5837	NPC244606
Remote Similarity	0.5837	NPC156728
Remote Similarity	0.5829	NPC476309
Remote Similarity	0.5825	NPC473432
Remote Similarity	0.5796	NPC473180
Remote Similarity	0.5789	NPC260118
Remote Similarity	0.5789	NPC190461
Remote Similarity	0.5762	NPC192939
Remote Similarity	0.5762	NPC215747
Remote Similarity	0.5756	NPC126676
Remote Similarity	0.5756	NPC469671
Remote Similarity	0.5755	NPC33902
Remote Similarity	0.5755	NPC276674
Remote Similarity	0.575	NPC291359
Remote Similarity	0.5742	NPC265383
Remote Similarity	0.5741	NPC78284
Remote Similarity	0.5708	NPC28425
Remote Similarity	0.5708	NPC276060
Remote Similarity	0.5708	NPC199667
Remote Similarity	0.5707	NPC257354
Remote Similarity	0.5701	NPC320088
Remote Similarity	0.5694	NPC294244
Remote Similarity	0.5687	NPC311936
Remote Similarity	0.5664	NPC473181
Remote Similarity	0.5662	NPC153042
Remote Similarity	0.566	NPC119579
Remote Similarity	0.5654	NPC180253
Remote Similarity	0.5654	NPC219170
Remote Similarity	0.5646	NPC477187
Remote Similarity	0.5636	NPC202503
Remote Similarity	0.5634	NPC249405
Remote Similarity	0.5628	NPC246700
Remote Similarity	0.5628	NPC22928
Remote Similarity	0.561	NPC19555
Remote Similarity	0.5602	NPC312531
Remote Similarity	0.5602	NPC296742

Drug Structure

NPD7846 OpenBabel08211712032D 68 69 0 0 0 0 0 0 0 0999 V2000 13.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0000 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5000 -2.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5000 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8660 -6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 -6.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1340 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5000 -3.0981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0000 -5.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -1.5465 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -8.1962 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -10.1962 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 2.5000 -10.1962 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 16.5000 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7321 -5.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -7.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 27 2 0 0 0 0 12 20 1 0 0 0 0 12 28 2 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 29 2 0 0 0 0 23 35 1 0 0 0 0 24 30 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 39 1 0 0 0 0 32 34 2 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 43 55 1 0 0 0 0 44 55 2 0 0 0 0 45 55 2 0 0 0 0 46 56 1 0 0 0 0 47 56 2 0 0 0 0 48 56 2 0 0 0 0 49 57 1 0 0 0 0 49 67 1 0 0 0 0 50 57 2 0 0 0 0 51 57 2 0 0 0 0 52 58 1 0 0 0 0 52 68 1 0 0 0 0 53 58 2 0 0 0 0 54 58 2 0 0 0 0 M CHG 8 41 -1 42 -1 43 -1 46 -1 59 1 60 1 61 1 62 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09158
ChEMBL	CHEMBL1640
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	78897
CAS Number	72-57-1

Drug Properties

Molecular Weight	868.02
ALogP	-5.3256
MLogP	2.56
XLogP	2.124
HDA	18
HBD	4
Rotatable Bonds	19
TPSA	404.26
RO5 Violation	1