NPASS drugs

Drug Information

Drug ID:	NPD4780
Drug Name:
Molecular Formula:	C21H32N4O6
Canonical SMILES:	O=C([C@@H]1CO1)CCCCC[C@@H]1N=C(O)C(C)N=C(O)[C@@H](N=C([C@@H]2N(C1=O)CCC2)O)C
Standard InCHI:	InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13?,14-,15+,17-/m0/s1
Standard InCHIKey:	GNYCTMYOHGBSBI-LFLYSQGHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4780

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	98
0.1-0.2	4363
0.2-0.3	16963
0.3-0.4	7950
0.4-0.5	1155
0.5-0.6	280
0.6-0.7	60
0.7-0.8	19
0.8-0.85	2
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	0.8021	NPC134504
Intermediate Similarity	0.8021	NPC47076
Intermediate Similarity	0.7604	NPC315237
Intermediate Similarity	0.7579	NPC475801
Intermediate Similarity	0.7579	NPC474593
Intermediate Similarity	0.75	NPC220234
Intermediate Similarity	0.75	NPC474576
Intermediate Similarity	0.7476	NPC323720
Intermediate Similarity	0.7423	NPC471098
Intermediate Similarity	0.7423	NPC173763
Intermediate Similarity	0.7423	NPC62263
Intermediate Similarity	0.7327	NPC475440
Intermediate Similarity	0.7115	NPC5864
Intermediate Similarity	0.7115	NPC124554
Intermediate Similarity	0.7115	NPC301148
Intermediate Similarity	0.7113	NPC275715
Intermediate Similarity	0.7113	NPC322966
Intermediate Similarity	0.7103	NPC67009
Intermediate Similarity	0.7048	NPC476877
Intermediate Similarity	0.7048	NPC198344
Intermediate Similarity	0.7	NPC470782
Remote Similarity	0.6989	NPC475542
Remote Similarity	0.6981	NPC124549
Remote Similarity	0.6957	NPC31756
Remote Similarity	0.6916	NPC476876
Remote Similarity	0.6882	NPC476117
Remote Similarity	0.6882	NPC476156
Remote Similarity	0.6882	NPC476137
Remote Similarity	0.6882	NPC476243
Remote Similarity	0.6827	NPC475758
Remote Similarity	0.6822	NPC128303
Remote Similarity	0.6809	NPC470783
Remote Similarity	0.6809	NPC476302
Remote Similarity	0.68	NPC476019
Remote Similarity	0.6792	NPC475149
Remote Similarity	0.6792	NPC471097
Remote Similarity	0.6789	NPC171734
Remote Similarity	0.6778	NPC126186
Remote Similarity	0.6762	NPC13175
Remote Similarity	0.6762	NPC475791
Remote Similarity	0.6759	NPC241394
Remote Similarity	0.6757	NPC476875
Remote Similarity	0.6742	NPC470781
Remote Similarity	0.672	NPC248283
Remote Similarity	0.6667	NPC160688
Remote Similarity	0.6639	NPC470654
Remote Similarity	0.6639	NPC470650
Remote Similarity	0.6639	NPC470653
Remote Similarity	0.6636	NPC207820
Remote Similarity	0.6606	NPC475637
Remote Similarity	0.6596	NPC312315
Remote Similarity	0.6593	NPC209156
Remote Similarity	0.6593	NPC266888
Remote Similarity	0.6593	NPC161774
Remote Similarity	0.6593	NPC256312
Remote Similarity	0.6556	NPC196007
Remote Similarity	0.6556	NPC76297
Remote Similarity	0.6556	NPC214532
Remote Similarity	0.6552	NPC128005
Remote Similarity	0.6552	NPC84182
Remote Similarity	0.6495	NPC235078
Remote Similarity	0.6484	NPC320865
Remote Similarity	0.6484	NPC477641
Remote Similarity	0.6484	NPC477643
Remote Similarity	0.6476	NPC473597
Remote Similarity	0.6465	NPC477539
Remote Similarity	0.6429	NPC472351
Remote Similarity	0.6383	NPC59867
Remote Similarity	0.6379	NPC296043
Remote Similarity	0.6325	NPC329216
Remote Similarity	0.6311	NPC477538
Remote Similarity	0.6303	NPC470652
Remote Similarity	0.6289	NPC23984
Remote Similarity	0.6264	NPC477642
Remote Similarity	0.6207	NPC243964
Remote Similarity	0.6146	NPC477145
Remote Similarity	0.6146	NPC473741
Remote Similarity	0.6068	NPC471202
Remote Similarity	0.6068	NPC63191
Remote Similarity	0.6061	NPC246005
Remote Similarity	0.6016	NPC50520
Remote Similarity	0.5979	NPC316242
Remote Similarity	0.5978	NPC474298
Remote Similarity	0.5978	NPC475808
Remote Similarity	0.5978	NPC28348
Remote Similarity	0.5978	NPC473985
Remote Similarity	0.5978	NPC474299
Remote Similarity	0.5952	NPC470651
Remote Similarity	0.5952	NPC470655
Remote Similarity	0.592	NPC309525
Remote Similarity	0.5918	NPC478017
Remote Similarity	0.5918	NPC315535
Remote Similarity	0.5918	NPC315131
Remote Similarity	0.59	NPC84128
Remote Similarity	0.59	NPC53858
Remote Similarity	0.59	NPC184473
Remote Similarity	0.5865	NPC324506
Remote Similarity	0.5854	NPC315188
Remote Similarity	0.5851	NPC306973
Remote Similarity	0.5812	NPC251122
Remote Similarity	0.5806	NPC322274
Remote Similarity	0.5806	NPC273185
Remote Similarity	0.5804	NPC188785
Remote Similarity	0.578	NPC117829
Remote Similarity	0.5778	NPC57420
Remote Similarity	0.5746	NPC471264
Remote Similarity	0.5746	NPC471265
Remote Similarity	0.5743	NPC6902
Remote Similarity	0.5729	NPC263281
Remote Similarity	0.5729	NPC178919
Remote Similarity	0.5729	NPC43219
Remote Similarity	0.5728	NPC277918
Remote Similarity	0.5726	NPC477238
Remote Similarity	0.5725	NPC5620
Remote Similarity	0.5725	NPC209509
Remote Similarity	0.5714	NPC477518
Remote Similarity	0.5714	NPC233932
Remote Similarity	0.5704	NPC98424
Remote Similarity	0.5704	NPC470884
Remote Similarity	0.5704	NPC178662
Remote Similarity	0.5704	NPC162104
Remote Similarity	0.5704	NPC476133
Remote Similarity	0.5704	NPC92784
Remote Similarity	0.567	NPC86064
Remote Similarity	0.567	NPC327272
Remote Similarity	0.5667	NPC309731
Remote Similarity	0.5656	NPC28542
Remote Similarity	0.5652	NPC326651
Remote Similarity	0.5652	NPC325117
Remote Similarity	0.5652	NPC287693
Remote Similarity	0.5652	NPC322319
Remote Similarity	0.5641	NPC296143
Remote Similarity	0.5625	NPC29326
Remote Similarity	0.562	NPC263493
Remote Similarity	0.562	NPC269398
Remote Similarity	0.5604	NPC145658
Remote Similarity	0.56	NPC473984

Drug Structure

NPD4780 OpenBabel08211705272D 34 36 0 0 1 0 0 0 0 0999 V2000 -4.1980 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8660 3.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6225 3.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 2.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7321 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 5.5884 4.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 4.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -1.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 1 1 1 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 7 1 1 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 8 1 6 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 16 1 6 0 0 0 17 31 1 0 0 0 0 18 22 2 3 0 0 0 18 27 1 0 0 0 0 19 24 2 3 0 0 0 19 28 1 0 0 0 0 20 23 2 3 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 30 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000140
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724535
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.23
ALogP	-3.6504
MLogP	2.67
XLogP	-0.043
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	147.68
RO5 Violation	0