NPASS drugs

Drug Information

Drug ID:	NPD7761
Drug Name:	EM-2487
Molecular Formula:	C32H57N5O16P2
Canonical SMILES:	OCC1=C(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)O)C(C(C1O)O)OP(=O)(N(P(=O)(ON(CCCCCCCCCCCC(C)C)C)O)CC(=N)O)O
Standard InCHI:	InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)/t22-,25?,26-,27?,28-,30?,31-/m1/s1
Standard InCHIKey:	MTKDUTOCKQTOED-HKYCUWNMSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7761

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	101
0.1-0.2	787
0.2-0.3	8489
0.3-0.4	17924
0.4-0.5	3369
0.5-0.6	195
0.6-0.7	24
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	0.7083	NPC313962
Remote Similarity	0.6993	NPC315058
Remote Similarity	0.6917	NPC329277
Remote Similarity	0.6861	NPC478024
Remote Similarity	0.6815	NPC155087
Remote Similarity	0.6815	NPC149843
Remote Similarity	0.6797	NPC73765
Remote Similarity	0.6797	NPC283698
Remote Similarity	0.6719	NPC17892
Remote Similarity	0.6719	NPC36985
Remote Similarity	0.6562	NPC320249
Remote Similarity	0.6562	NPC322594
Remote Similarity	0.6484	NPC324390
Remote Similarity	0.6462	NPC324516
Remote Similarity	0.6462	NPC318166
Remote Similarity	0.6308	NPC327344
Remote Similarity	0.6288	NPC317639
Remote Similarity	0.6222	NPC328914
Remote Similarity	0.6172	NPC43246
Remote Similarity	0.6172	NPC89051
Remote Similarity	0.6133	NPC284651
Remote Similarity	0.6074	NPC328779
Remote Similarity	0.6	NPC163352
Remote Similarity	0.6	NPC210456
Remote Similarity	0.6	NPC120887
Remote Similarity	0.5941	NPC316244
Remote Similarity	0.5938	NPC106780
Remote Similarity	0.5926	NPC226769
Remote Similarity	0.5926	NPC6166
Remote Similarity	0.5926	NPC280946
Remote Similarity	0.5867	NPC470652
Remote Similarity	0.5852	NPC329384
Remote Similarity	0.5846	NPC325723
Remote Similarity	0.5789	NPC315063
Remote Similarity	0.5772	NPC329216
Remote Similarity	0.5769	NPC71339
Remote Similarity	0.5769	NPC112842
Remote Similarity	0.5766	NPC90240
Remote Similarity	0.5724	NPC315188
Remote Similarity	0.5723	NPC318142
Remote Similarity	0.5714	NPC470653
Remote Similarity	0.5714	NPC470650
Remote Similarity	0.5714	NPC470654
Remote Similarity	0.5705	NPC296043
Remote Similarity	0.5672	NPC171116
Remote Similarity	0.566	NPC314361
Remote Similarity	0.5649	NPC325750
Remote Similarity	0.5621	NPC160688
Remote Similarity	0.5612	NPC475503
Remote Similarity	0.5605	NPC470651
Remote Similarity	0.5605	NPC470655

Drug Structure

NPD7761 OpenBabel08211712032D 65 67 0 0 1 0 0 0 0 0999 V2000 -4.1340 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 4.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 3.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 0.3078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -2.4487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8055 0.2033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0933 -1.7796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2122 1.1168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4690 1.7860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4871 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 4.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 2.7805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -3.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 5.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -3.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 -0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 1.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 2.5994 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 1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 1.2860 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 0.3660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -3.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 6.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -0.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8595 0.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 50 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 19 1 1 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 33 2 0 0 0 0 23 39 1 0 0 0 0 24 34 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 6 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 6 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 52 1 0 0 0 0 31 36 1 1 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 45 2 0 0 0 0 33 56 1 0 0 0 0 35 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 43 62 1 0 0 0 0 44 63 1 0 0 0 0 46 54 1 0 0 0 0 46 64 1 0 0 0 0 47 54 2 0 0 0 0 48 55 1 0 0 0 0 48 65 1 0 0 0 0 49 55 2 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003906
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	829.33
ALogP	-6.9261
MLogP	2.45
XLogP	1.204
HDA	19
HBD	10
Rotatable Bonds	37
TPSA	335.75
RO5 Violation	3