NPASS drugs

Drug Information

Drug ID:	NPD7849
Drug Name:	Trypan Blue
Molecular Formula:	C34H28N6O14S4
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
Standard InCHI:	InChI=1S/C34H28N6O14S4/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)/b39-37+,40-38+
Standard InCHIKey:	ZBNARPCCDMHDDV-HVMBLDELSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7849

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	402
0.1-0.2	2310
0.2-0.3	9912
0.3-0.4	6382
0.4-0.5	11003
0.5-0.6	877
0.6-0.7	2
0.7-0.8	2
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	0.7967	NPC288430
Intermediate Similarity	0.774	NPC322283
Remote Similarity	0.6813	NPC473429
Remote Similarity	0.663	NPC470090
Remote Similarity	0.5972	NPC78284
Remote Similarity	0.5924	NPC215747
Remote Similarity	0.5924	NPC192939
Remote Similarity	0.5922	NPC469671
Remote Similarity	0.5922	NPC126676
Remote Similarity	0.592	NPC291359
Remote Similarity	0.5915	NPC33902
Remote Similarity	0.5915	NPC276674
Remote Similarity	0.5892	NPC328590
Remote Similarity	0.5877	NPC260118
Remote Similarity	0.5874	NPC257354
Remote Similarity	0.5869	NPC28425
Remote Similarity	0.586	NPC320088
Remote Similarity	0.5853	NPC294244
Remote Similarity	0.5849	NPC311936
Remote Similarity	0.5847	NPC202503
Remote Similarity	0.5837	NPC212163
Remote Similarity	0.5829	NPC265383
Remote Similarity	0.5822	NPC119579
Remote Similarity	0.5818	NPC153042
Remote Similarity	0.5817	NPC225381
Remote Similarity	0.5814	NPC180253
Remote Similarity	0.5814	NPC219170
Remote Similarity	0.581	NPC477187
Remote Similarity	0.5803	NPC314113
Remote Similarity	0.5794	NPC276060
Remote Similarity	0.5794	NPC313886
Remote Similarity	0.5787	NPC246700
Remote Similarity	0.5787	NPC222982
Remote Similarity	0.5787	NPC22928
Remote Similarity	0.5785	NPC295676
Remote Similarity	0.5778	NPC133156
Remote Similarity	0.5777	NPC19555
Remote Similarity	0.5735	NPC285941
Remote Similarity	0.5732	NPC252251
Remote Similarity	0.5726	NPC473179
Remote Similarity	0.5722	NPC299180
Remote Similarity	0.5708	NPC244606
Remote Similarity	0.5708	NPC472331
Remote Similarity	0.5708	NPC274002
Remote Similarity	0.5708	NPC126515
Remote Similarity	0.5708	NPC156728
Remote Similarity	0.5708	NPC209174
Remote Similarity	0.5702	NPC473182
Remote Similarity	0.5701	NPC119068
Remote Similarity	0.5701	NPC40496
Remote Similarity	0.5688	NPC112676
Remote Similarity	0.5688	NPC296742
Remote Similarity	0.5688	NPC474904
Remote Similarity	0.5687	NPC473432
Remote Similarity	0.5685	NPC477531
Remote Similarity	0.5677	NPC476309
Remote Similarity	0.5674	NPC257269
Remote Similarity	0.5674	NPC230276
Remote Similarity	0.5671	NPC473180
Remote Similarity	0.5667	NPC261973
Remote Similarity	0.5667	NPC477185
Remote Similarity	0.5665	NPC477889
Remote Similarity	0.5654	NPC190461
Remote Similarity	0.5647	NPC471741
Remote Similarity	0.5644	NPC472329
Remote Similarity	0.5644	NPC472330
Remote Similarity	0.5642	NPC128751
Remote Similarity	0.5642	NPC224293
Remote Similarity	0.5616	NPC106833
Remote Similarity	0.5616	NPC469497
Remote Similarity	0.5613	NPC168153
Remote Similarity	0.561	NPC29647
Remote Similarity	0.5602	NPC190007
Remote Similarity	0.56	NPC25897

Drug Structure

NPD7849 OpenBabel08211712032D 68 73 0 0 0 0 0 0 0 0999 V2000 -7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 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 -17.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0000 -1.7321 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 -17.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 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 -16.5000 -0.8660 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 -18.0000 0.0000 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 -16.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 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 -15.0000 -1.7321 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 -16.0000 0.0000 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 -14.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 0.0000 0.0000 C 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 -16.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5000 0.8660 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3660 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6340 -2.0981 0.0000 O 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 -19.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3660 -4.0981 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 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 43 55 1 0 0 0 0 43 65 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 46 66 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 END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	872.05
ALogP	-3.3024
MLogP	2.56
XLogP	2.124
HDA	18
HBD	8
Rotatable Bonds	19
TPSA	392.94
RO5 Violation	2