NPASS drugs

Drug Information

Drug ID:	NPD6120
Drug Name:
Molecular Formula:	C24H41N9O8S2
Canonical SMILES:	CC(=O)CN[C@H]1CSSC(C)(C)[C@@H](N=C(O)[C@@H](N=C(CN=C([C@@H](N(C1=O)C)CCCNC(=N)N)O)O)CC(=O)O)C(=N)O
Standard InCHI:	InChI=1S/C24H41N9O8S2/c1-12(34)9-29-14-11-42-43-24(2,3)18(19(25)38)32-20(39)13(8-17(36)37)31-16(35)10-30-21(40)15(33(4)22(14)41)6-5-7-28-23(26)27/h13-15,18,29H,5-11H2,1-4H3,(H2,25,38)(H,30,40)(H,31,35)(H,32,39)(H,36,37)(H4,26,27,28)/t13-,14-,15-,18-/m0/s1
Standard InCHIKey:	ADQVGEYLOUWALW-XSWJXKHESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6120

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	144
0.1-0.2	14773
0.2-0.3	13234
0.3-0.4	1916
0.4-0.5	583
0.5-0.6	204
0.6-0.7	36
0.7-0.8	0
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
Remote Similarity	0.6869	NPC53858
Remote Similarity	0.6869	NPC84128
Remote Similarity	0.6702	NPC328457
Remote Similarity	0.6667	NPC117829
Remote Similarity	0.6571	NPC275715
Remote Similarity	0.6486	NPC475440
Remote Similarity	0.6449	NPC474576
Remote Similarity	0.6389	NPC62263
Remote Similarity	0.6389	NPC471098
Remote Similarity	0.6389	NPC173763
Remote Similarity	0.6355	NPC475801
Remote Similarity	0.6355	NPC474593
Remote Similarity	0.6348	NPC128303
Remote Similarity	0.6316	NPC133183
Remote Similarity	0.6306	NPC473597
Remote Similarity	0.63	NPC191774
Remote Similarity	0.6293	NPC241394
Remote Similarity	0.6281	NPC259586
Remote Similarity	0.6238	NPC31756
Remote Similarity	0.623	NPC470621
Remote Similarity	0.623	NPC222481
Remote Similarity	0.6176	NPC476243
Remote Similarity	0.6176	NPC476156
Remote Similarity	0.6176	NPC476117
Remote Similarity	0.6176	NPC476137
Remote Similarity	0.6168	NPC473495
Remote Similarity	0.6162	NPC327272
Remote Similarity	0.6154	NPC235078
Remote Similarity	0.6146	NPC126779
Remote Similarity	0.6117	NPC476302
Remote Similarity	0.608	NPC469899
Remote Similarity	0.6036	NPC301010
Remote Similarity	0.6017	NPC475637
Remote Similarity	0.6	NPC13175
Remote Similarity	0.6	NPC475791
Remote Similarity	0.6	NPC477538
Remote Similarity	0.5982	NPC280066
Remote Similarity	0.5979	NPC322274
Remote Similarity	0.596	NPC315897
Remote Similarity	0.5957	NPC103130
Remote Similarity	0.5957	NPC226453
Remote Similarity	0.5952	NPC477237
Remote Similarity	0.5943	NPC472351
Remote Similarity	0.5913	NPC475758
Remote Similarity	0.59	NPC320221
Remote Similarity	0.5897	NPC471097
Remote Similarity	0.5897	NPC475149
Remote Similarity	0.5876	NPC250953
Remote Similarity	0.5876	NPC306696
Remote Similarity	0.5859	NPC76297
Remote Similarity	0.5859	NPC214532
Remote Similarity	0.5859	NPC477238
Remote Similarity	0.5859	NPC196007
Remote Similarity	0.584	NPC288109
Remote Similarity	0.5833	NPC477539
Remote Similarity	0.5833	NPC327985
Remote Similarity	0.581	NPC470783
Remote Similarity	0.581	NPC314466
Remote Similarity	0.581	NPC23984
Remote Similarity	0.581	NPC475542
Remote Similarity	0.5755	NPC184473
Remote Similarity	0.5745	NPC322206
Remote Similarity	0.5743	NPC161774
Remote Similarity	0.5743	NPC209156
Remote Similarity	0.5743	NPC266888
Remote Similarity	0.5743	NPC256312
Remote Similarity	0.5729	NPC262615
Remote Similarity	0.5729	NPC278881
Remote Similarity	0.5728	NPC59867
Remote Similarity	0.5714	NPC473819
Remote Similarity	0.567	NPC287693
Remote Similarity	0.5667	NPC323720
Remote Similarity	0.5641	NPC475188
Remote Similarity	0.5641	NPC220234
Remote Similarity	0.5607	NPC246005
Remote Similarity	0.5603	NPC47076
Remote Similarity	0.5603	NPC134504

Drug Structure

NPD6120 OpenBabel08211708292D 54 54 0 0 1 0 0 0 0 0999 V2000 -0.7038 -1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4956 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 4.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 3.8877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4358 -1.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8716 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8683 3.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 5.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 1.9576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1432 2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 3.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2676 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3725 1.6571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 1.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 0.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -2.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 3.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 2.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -0.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -3.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 4.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 5.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 3.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 4.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 0.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -0.7980 0.0000 S 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 2.8230 1.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3109 2.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0397 2.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9964 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2243 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 4.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 7.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 3.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 4.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7188 1.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 28 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 34 2 0 0 0 0 13 8 1 1 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 6 0 0 0 15 6 1 1 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 31 2 3 0 0 0 16 35 1 0 0 0 0 17 36 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 1 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 38 1 0 0 0 0 20 32 2 3 0 0 0 20 39 1 0 0 0 0 21 30 2 3 0 0 0 21 40 1 0 0 0 0 22 33 1 0 0 0 0 22 41 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 35 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 42 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003699
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	70691463
ChEBI
CAS Number

Drug Properties

Molecular Weight	647.25
ALogP	-2.0172
MLogP	2.01
XLogP	-1.067
HDA	17
HBD	10
Rotatable Bonds	21
TPSA	341.06
RO5 Violation	3