NPASS drugs

Drug Information

Drug ID:	NPD6122
Drug Name:	CVS-1123
Molecular Formula:	C24H42N6O6
Canonical SMILES:	CCCC(C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H]1CCCN(C1O)C(=N)N)O)CC(=O)OC)O)CCC
Standard InCHI:	InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18-,22?/m0/s1
Standard InCHIKey:	JCYOSRSLFRMEPO-LOGMDECISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6122

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	81
0.1-0.2	7398
0.2-0.3	16023
0.3-0.4	5876
0.4-0.5	1134
0.5-0.6	282
0.6-0.7	90
0.7-0.8	6
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	0.7308	NPC471098
Intermediate Similarity	0.7308	NPC173763
Intermediate Similarity	0.7308	NPC62263
Intermediate Similarity	0.7282	NPC474593
Intermediate Similarity	0.7282	NPC475801
Intermediate Similarity	0.7212	NPC474576
Remote Similarity	0.697	NPC476137
Remote Similarity	0.697	NPC476156
Remote Similarity	0.697	NPC476243
Remote Similarity	0.697	NPC476117
Remote Similarity	0.6909	NPC475440
Remote Similarity	0.69	NPC476302
Remote Similarity	0.69	NPC475542
Remote Similarity	0.6881	NPC473597
Remote Similarity	0.6869	NPC31756
Remote Similarity	0.6869	NPC312315
Remote Similarity	0.686	NPC477237
Remote Similarity	0.6842	NPC475637
Remote Similarity	0.6842	NPC241394
Remote Similarity	0.6832	NPC53858
Remote Similarity	0.6832	NPC84128
Remote Similarity	0.6754	NPC128303
Remote Similarity	0.6748	NPC477238
Remote Similarity	0.6733	NPC470783
Remote Similarity	0.6729	NPC477538
Remote Similarity	0.672	NPC477518
Remote Similarity	0.6613	NPC315188
Remote Similarity	0.6607	NPC220234
Remote Similarity	0.6607	NPC475758
Remote Similarity	0.6579	NPC471097
Remote Similarity	0.6579	NPC475149
Remote Similarity	0.6571	NPC477539
Remote Similarity	0.6549	NPC475791
Remote Similarity	0.6549	NPC13175
Remote Similarity	0.6542	NPC275715
Remote Similarity	0.6531	NPC256312
Remote Similarity	0.6531	NPC161774
Remote Similarity	0.6531	NPC266888
Remote Similarity	0.6531	NPC209156
Remote Similarity	0.6518	NPC472736
Remote Similarity	0.6495	NPC196007
Remote Similarity	0.6495	NPC76297
Remote Similarity	0.6495	NPC214532
Remote Similarity	0.6466	NPC323720
Remote Similarity	0.6435	NPC124554
Remote Similarity	0.6435	NPC301148
Remote Similarity	0.6435	NPC5864
Remote Similarity	0.6435	NPC471258
Remote Similarity	0.6429	NPC134504
Remote Similarity	0.6429	NPC47076
Remote Similarity	0.6417	NPC476875
Remote Similarity	0.6381	NPC472351
Remote Similarity	0.6379	NPC471260
Remote Similarity	0.6341	NPC296043
Remote Similarity	0.6337	NPC59867
Remote Similarity	0.6325	NPC124549
Remote Similarity	0.6311	NPC63191
Remote Similarity	0.6311	NPC471202
Remote Similarity	0.6303	NPC67009
Remote Similarity	0.63	NPC327272
Remote Similarity	0.629	NPC329216
Remote Similarity	0.6275	NPC191774
Remote Similarity	0.6271	NPC471259
Remote Similarity	0.627	NPC470652
Remote Similarity	0.626	NPC259586
Remote Similarity	0.6239	NPC198344
Remote Similarity	0.6239	NPC476877
Remote Similarity	0.6239	NPC322966
Remote Similarity	0.6222	NPC477400
Remote Similarity	0.621	NPC470621
Remote Similarity	0.621	NPC222481
Remote Similarity	0.62	NPC126186
Remote Similarity	0.619	NPC471261
Remote Similarity	0.6174	NPC475188
Remote Similarity	0.6172	NPC471262
Remote Similarity	0.6167	NPC171734
Remote Similarity	0.6162	NPC470781
Remote Similarity	0.6147	NPC304454
Remote Similarity	0.6134	NPC476876
Remote Similarity	0.6124	NPC471255
Remote Similarity	0.6106	NPC280066
Remote Similarity	0.6095	NPC23984
Remote Similarity	0.6094	NPC160688
Remote Similarity	0.6078	NPC470782
Remote Similarity	0.6077	NPC470654
Remote Similarity	0.6077	NPC470653
Remote Similarity	0.6077	NPC470650
Remote Similarity	0.6071	NPC315237
Remote Similarity	0.6063	NPC469899
Remote Similarity	0.6031	NPC471263
Remote Similarity	0.6028	NPC142761
Remote Similarity	0.6018	NPC301010
Remote Similarity	0.6	NPC471257
Remote Similarity	0.6	NPC50520
Remote Similarity	0.6	NPC477401
Remote Similarity	0.6	NPC477399
Remote Similarity	0.5982	NPC476019
Remote Similarity	0.5981	NPC235078
Remote Similarity	0.5979	NPC84182
Remote Similarity	0.5979	NPC128005
Remote Similarity	0.5963	NPC469363
Remote Similarity	0.5943	NPC314466
Remote Similarity	0.594	NPC470651
Remote Similarity	0.594	NPC470655
Remote Similarity	0.5913	NPC117829
Remote Similarity	0.5912	NPC471256
Remote Similarity	0.5902	NPC207820
Remote Similarity	0.5893	NPC304455
Remote Similarity	0.5893	NPC477729
Remote Similarity	0.5862	NPC3604
Remote Similarity	0.5842	NPC328457
Remote Similarity	0.58	NPC322274
Remote Similarity	0.578	NPC145748
Remote Similarity	0.578	NPC155670
Remote Similarity	0.578	NPC95478
Remote Similarity	0.576	NPC147238
Remote Similarity	0.5743	NPC478256
Remote Similarity	0.5741	NPC184473
Remote Similarity	0.5727	NPC227051
Remote Similarity	0.5727	NPC277918
Remote Similarity	0.5726	NPC472737
Remote Similarity	0.5726	NPC469389
Remote Similarity	0.5726	NPC469388
Remote Similarity	0.5724	NPC477519
Remote Similarity	0.57	NPC470110
Remote Similarity	0.57	NPC306696
Remote Similarity	0.5695	NPC477398
Remote Similarity	0.5686	NPC62104
Remote Similarity	0.5686	NPC1390
Remote Similarity	0.567	NPC243964
Remote Similarity	0.5667	NPC188785
Remote Similarity	0.566	NPC325902
Remote Similarity	0.5658	NPC316244
Remote Similarity	0.5657	NPC287693
Remote Similarity	0.5646	NPC311658
Remote Similarity	0.5644	NPC472579
Remote Similarity	0.5644	NPC133183
Remote Similarity	0.5631	NPC29326
Remote Similarity	0.5625	NPC103391
Remote Similarity	0.5625	NPC472536
Remote Similarity	0.5603	NPC216278
Remote Similarity	0.56	NPC470109

Drug Structure

NPD6122 OpenBabel08211708292D 42 43 0 0 1 0 0 0 0 0999 V2000 -1.6700 5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 6.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 3.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 6.7454 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 -5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 6.0762 0.0000 C 0 0 0 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 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8994 3.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2052 3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6915 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 4.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 1.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 4.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 5.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 6 0 0 0 17 14 1 1 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 6 0 0 0 18 29 1 0 0 0 0 19 31 2 0 0 0 0 19 36 1 0 0 0 0 20 28 2 3 0 0 0 20 32 1 0 0 0 0 21 27 2 3 0 0 0 21 33 1 0 0 0 0 22 30 1 0 0 0 0 22 34 1 0 0 0 0 23 29 1 0 0 0 0 23 35 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 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 M END $$$$

External Identifiers

TTD	DIB005640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.32
ALogP	-3.262
MLogP	2.78
XLogP	2.982
HDA	12
HBD	5
Rotatable Bonds	21
TPSA	185.13
RO5 Violation	2