NPASS drugs

Drug Information

Drug ID:	NPD4706
Drug Name:
Molecular Formula:	C21H29N3O4
Canonical SMILES:	NCCCC[C@@H]1N([C@H](C(=O)O)CCc2ccccc2)C(=O)[C@@H]2N(C1=O)CCC2
Standard InCHI:	InChI=1S/C21H29N3O4/c22-13-5-4-9-17-19(25)23-14-6-10-16(23)20(26)24(17)18(21(27)28)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18H,4-6,9-14,22H2,(H,27,28)/t16-,17+,18+/m1/s1
Standard InCHIKey:	FUEMHWCBWYXAOU-SQNIBIBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4706

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	97
0.1-0.2	560
0.2-0.3	2394
0.3-0.4	11384
0.4-0.5	13727
0.5-0.6	2162
0.6-0.7	425
0.7-0.8	138
0.8-0.85	3
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	0.8034	NPC67043
Intermediate Similarity	0.8016	NPC71684
Intermediate Similarity	0.8	NPC473322
Intermediate Similarity	0.7926	NPC132636
Intermediate Similarity	0.7903	NPC315276
Intermediate Similarity	0.7903	NPC285926
Intermediate Similarity	0.7903	NPC14672
Intermediate Similarity	0.7899	NPC315266
Intermediate Similarity	0.7895	NPC324569
Intermediate Similarity	0.7829	NPC222466
Intermediate Similarity	0.7795	NPC200964
Intermediate Similarity	0.7769	NPC101719
Intermediate Similarity	0.7754	NPC161069
Intermediate Similarity	0.7739	NPC10781
Intermediate Similarity	0.7739	NPC293628
Intermediate Similarity	0.7739	NPC122493
Intermediate Similarity	0.7731	NPC473418
Intermediate Similarity	0.7705	NPC319579
Intermediate Similarity	0.7698	NPC470545
Intermediate Similarity	0.7681	NPC269398
Intermediate Similarity	0.7681	NPC263493
Intermediate Similarity	0.7672	NPC322598
Intermediate Similarity	0.7638	NPC470546
Intermediate Similarity	0.7619	NPC470544
Intermediate Similarity	0.7615	NPC6975
Intermediate Similarity	0.7612	NPC255447
Intermediate Similarity	0.76	NPC33742
Intermediate Similarity	0.7594	NPC111428
Intermediate Similarity	0.7581	NPC474584
Intermediate Similarity	0.7571	NPC52748
Intermediate Similarity	0.7563	NPC164859
Intermediate Similarity	0.7552	NPC2501
Intermediate Similarity	0.7535	NPC138775
Intermediate Similarity	0.7534	NPC469903
Intermediate Similarity	0.752	NPC276949
Intermediate Similarity	0.752	NPC35850
Intermediate Similarity	0.7518	NPC209509
Intermediate Similarity	0.7517	NPC122590
Intermediate Similarity	0.75	NPC468984
Intermediate Similarity	0.75	NPC329011
Intermediate Similarity	0.75	NPC474847
Intermediate Similarity	0.7482	NPC239762
Intermediate Similarity	0.7482	NPC163392
Intermediate Similarity	0.7481	NPC474082
Intermediate Similarity	0.7481	NPC175726
Intermediate Similarity	0.7481	NPC130309
Intermediate Similarity	0.7462	NPC202521
Intermediate Similarity	0.745	NPC469902
Intermediate Similarity	0.7445	NPC474473
Intermediate Similarity	0.7444	NPC477937
Intermediate Similarity	0.7424	NPC22746
Intermediate Similarity	0.7413	NPC329761
Intermediate Similarity	0.7413	NPC311658
Intermediate Similarity	0.7413	NPC225648
Intermediate Similarity	0.7413	NPC145113
Intermediate Similarity	0.741	NPC470884
Intermediate Similarity	0.741	NPC92784
Intermediate Similarity	0.741	NPC476133
Intermediate Similarity	0.741	NPC98424
Intermediate Similarity	0.741	NPC178662
Intermediate Similarity	0.7407	NPC200589
Intermediate Similarity	0.7397	NPC473341
Intermediate Similarity	0.7394	NPC5620
Intermediate Similarity	0.7385	NPC476990
Intermediate Similarity	0.7377	NPC327481
Intermediate Similarity	0.7361	NPC471820
Intermediate Similarity	0.7361	NPC471821
Intermediate Similarity	0.7344	NPC239357
Intermediate Similarity	0.7343	NPC262077
Intermediate Similarity	0.7338	NPC471264
Intermediate Similarity	0.7338	NPC471265
Intermediate Similarity	0.7333	NPC469666
Intermediate Similarity	0.7324	NPC314388
Intermediate Similarity	0.7324	NPC315283
Intermediate Similarity	0.7324	NPC476978
Intermediate Similarity	0.7319	NPC248283
Intermediate Similarity	0.7315	NPC324850
Intermediate Similarity	0.7313	NPC136453
Intermediate Similarity	0.7303	NPC63931
Intermediate Similarity	0.7299	NPC257390
Intermediate Similarity	0.7279	NPC69496
Intermediate Similarity	0.7273	NPC291027
Intermediate Similarity	0.7273	NPC313867
Intermediate Similarity	0.7273	NPC169485
Intermediate Similarity	0.7273	NPC213126
Intermediate Similarity	0.7273	NPC316008
Intermediate Similarity	0.7273	NPC84281
Intermediate Similarity	0.7273	NPC252878
Intermediate Similarity	0.7273	NPC317474
Intermediate Similarity	0.7266	NPC197470
Intermediate Similarity	0.726	NPC7817
Intermediate Similarity	0.726	NPC475168
Intermediate Similarity	0.7259	NPC71933
Intermediate Similarity	0.7259	NPC89923
Intermediate Similarity	0.7259	NPC105114
Intermediate Similarity	0.7259	NPC239990
Intermediate Similarity	0.7259	NPC152850
Intermediate Similarity	0.7252	NPC27833
Intermediate Similarity	0.7252	NPC302169
Intermediate Similarity	0.7222	NPC314358
Intermediate Similarity	0.7219	NPC471527
Intermediate Similarity	0.7218	NPC35996
Intermediate Similarity	0.7218	NPC46427
Intermediate Similarity	0.7214	NPC127741
Intermediate Similarity	0.72	NPC197743
Intermediate Similarity	0.72	NPC297145
Intermediate Similarity	0.7192	NPC129666
Intermediate Similarity	0.7167	NPC12730
Intermediate Similarity	0.7161	NPC469904
Intermediate Similarity	0.7154	NPC476198
Intermediate Similarity	0.7153	NPC300315
Intermediate Similarity	0.7152	NPC1390
Intermediate Similarity	0.7152	NPC62104
Intermediate Similarity	0.7133	NPC77905
Intermediate Similarity	0.7133	NPC139326
Intermediate Similarity	0.7123	NPC240848
Intermediate Similarity	0.7122	NPC233910
Intermediate Similarity	0.7122	NPC245836
Intermediate Similarity	0.7114	NPC470902
Intermediate Similarity	0.7114	NPC473002
Intermediate Similarity	0.7105	NPC473003
Intermediate Similarity	0.7105	NPC469901
Intermediate Similarity	0.7105	NPC475544
Intermediate Similarity	0.7101	NPC157311
Intermediate Similarity	0.7099	NPC220698
Intermediate Similarity	0.7099	NPC314992
Intermediate Similarity	0.7092	NPC68865
Intermediate Similarity	0.7071	NPC141050
Intermediate Similarity	0.7067	NPC473580
Intermediate Similarity	0.7059	NPC65310
Intermediate Similarity	0.705	NPC246079
Intermediate Similarity	0.705	NPC8761
Intermediate Similarity	0.705	NPC44805
Intermediate Similarity	0.7042	NPC313694
Intermediate Similarity	0.7042	NPC242159
Intermediate Similarity	0.7034	NPC322878
Intermediate Similarity	0.7021	NPC314835
Intermediate Similarity	0.7014	NPC197682
Intermediate Similarity	0.7014	NPC57976
Intermediate Similarity	0.7007	NPC319766
Intermediate Similarity	0.7	NPC287401
Remote Similarity	0.6993	NPC469243
Remote Similarity	0.6993	NPC476259
Remote Similarity	0.6986	NPC314114
Remote Similarity	0.698	NPC162104
Remote Similarity	0.698	NPC233702
Remote Similarity	0.6968	NPC217804
Remote Similarity	0.6968	NPC22883
Remote Similarity	0.6968	NPC5719
Remote Similarity	0.6968	NPC210377
Remote Similarity	0.6947	NPC2265
Remote Similarity	0.6944	NPC168113
Remote Similarity	0.6939	NPC16188
Remote Similarity	0.6923	NPC304074
Remote Similarity	0.6923	NPC89489
Remote Similarity	0.6923	NPC15068
Remote Similarity	0.6923	NPC290755
Remote Similarity	0.6923	NPC471771
Remote Similarity	0.6918	NPC471680
Remote Similarity	0.6901	NPC293377
Remote Similarity	0.6901	NPC76785
Remote Similarity	0.6901	NPC475598
Remote Similarity	0.6901	NPC474855
Remote Similarity	0.6901	NPC151706
Remote Similarity	0.6901	NPC273907
Remote Similarity	0.6901	NPC49577
Remote Similarity	0.6901	NPC475318
Remote Similarity	0.6901	NPC474787
Remote Similarity	0.6901	NPC474811
Remote Similarity	0.6901	NPC90194
Remote Similarity	0.6901	NPC118099
Remote Similarity	0.6901	NPC79465
Remote Similarity	0.6901	NPC9687
Remote Similarity	0.6901	NPC260045
Remote Similarity	0.6901	NPC476102
Remote Similarity	0.6899	NPC475123
Remote Similarity	0.6899	NPC475204
Remote Similarity	0.6899	NPC276506
Remote Similarity	0.6897	NPC176226
Remote Similarity	0.6894	NPC473001
Remote Similarity	0.6892	NPC105717
Remote Similarity	0.6879	NPC63040
Remote Similarity	0.6875	NPC46098
Remote Similarity	0.6875	NPC268841
Remote Similarity	0.6875	NPC307357
Remote Similarity	0.687	NPC101139
Remote Similarity	0.6859	NPC223207
Remote Similarity	0.6853	NPC109580
Remote Similarity	0.6846	NPC13470
Remote Similarity	0.6839	NPC73655
Remote Similarity	0.6835	NPC473000
Remote Similarity	0.6832	NPC469900
Remote Similarity	0.6828	NPC469427
Remote Similarity	0.6828	NPC469426
Remote Similarity	0.6825	NPC45033
Remote Similarity	0.6824	NPC135121
Remote Similarity	0.6818	NPC469898
Remote Similarity	0.6813	NPC137627
Remote Similarity	0.6812	NPC322433
Remote Similarity	0.6803	NPC477217

Drug Structure

NPD4706 OpenBabel08211705272D 31 33 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 -0.8660 0.5000 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 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -0.8660 -2.5000 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 10 1 6 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 9 1 1 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 12 1 6 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001721
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	29982753
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.22
ALogP	-4.373
MLogP	3
XLogP	1.214
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	103.94
RO5 Violation	0