NPASS drugs

Drug Information

Drug ID:	NPD7848
Drug Name:
Molecular Formula:	C34H28N6O14S4
Canonical SMILES:	Cc1cc(ccc1N/N=C1/C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C1/C(=O)c2c(N)cc(cc2C=C1S(=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/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-31+,40-32+
Standard InCHIKey:	RUAZVLYSJWBVRB-UTKMUYHOSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7848

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	377
0.1-0.2	2662
0.2-0.3	10171
0.3-0.4	13743
0.4-0.5	3686
0.5-0.6	248
0.6-0.7	2
0.7-0.8	1
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	0.7093	NPC473429
Remote Similarity	0.6114	NPC328590
Remote Similarity	0.6012	NPC172170
Remote Similarity	0.599	NPC288430
Remote Similarity	0.5924	NPC316202
Remote Similarity	0.5902	NPC181527
Remote Similarity	0.5886	NPC192533
Remote Similarity	0.5882	NPC117027
Remote Similarity	0.5862	NPC268534
Remote Similarity	0.586	NPC478040
Remote Similarity	0.5851	NPC470579
Remote Similarity	0.5838	NPC179605
Remote Similarity	0.5838	NPC279385
Remote Similarity	0.5817	NPC473666
Remote Similarity	0.5811	NPC471741
Remote Similarity	0.5805	NPC103292
Remote Similarity	0.5789	NPC313293
Remote Similarity	0.5778	NPC316746
Remote Similarity	0.5775	NPC314287
Remote Similarity	0.5767	NPC259678
Remote Similarity	0.5754	NPC209389
Remote Similarity	0.5751	NPC295021
Remote Similarity	0.573	NPC83214
Remote Similarity	0.5714	NPC471743
Remote Similarity	0.5714	NPC257490
Remote Similarity	0.569	NPC226143
Remote Similarity	0.5668	NPC2823
Remote Similarity	0.5661	NPC136002
Remote Similarity	0.5635	NPC477432
Remote Similarity	0.5635	NPC472245
Remote Similarity	0.56	NPC177684
Remote Similarity	0.56	NPC291962
Remote Similarity	0.56	NPC71132
Remote Similarity	0.56	NPC115232

Drug Structure

NPD7848 OpenBabel08211712032D 64 69 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 0.0000 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 -2.5981 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 -1.7321 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 -2.5981 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 0.0000 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 -1.7321 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 -1.7321 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 -3.4641 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 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 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 -2.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0000 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.0981 0.0000 O 0 5 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 1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6340 0.3660 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 -1.7321 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 0.8660 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 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -4.3301 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 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 1 0 0 0 0 31 39 2 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 33 41 2 0 0 0 0 34 42 2 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 1 0 0 0 0 37 63 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 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 50 57 2 0 0 0 0 51 57 2 0 0 0 0 52 58 1 0 0 0 0 53 58 2 0 0 0 0 54 58 2 0 0 0 0 M CHG 4 43 -1 46 -1 49 -1 52 -1 M END $$$$

External Identifiers

TTD	DNC004432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25162924
ChEBI
CAS Number

Drug Properties

Molecular Weight	868.02
ALogP	-6.6306
MLogP	2.56
XLogP	1.73
HDA	20
HBD	4
Rotatable Bonds	17
TPSA	397.28
RO5 Violation	1