NPASS drugs

Drug Information

Drug ID:	NPD4782
Drug Name:
Molecular Formula:	C21H32N6O3
Canonical SMILES:	O=C[C@@H](N=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)O)CCCNC(=N)N
Standard InCHI:	InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
Standard InCHIKey:	KAGLWQUWUNBAOO-KSZLIROESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4782

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	92
0.1-0.2	800
0.2-0.3	6046
0.3-0.4	16111
0.4-0.5	6007
0.5-0.6	1365
0.6-0.7	330
0.7-0.8	125
0.8-0.85	14
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	0.8467	NPC314835
Intermediate Similarity	0.8385	NPC200964
Intermediate Similarity	0.8195	NPC6975
Intermediate Similarity	0.8194	NPC311658
Intermediate Similarity	0.8188	NPC324850
Intermediate Similarity	0.8085	NPC132636
Intermediate Similarity	0.8077	NPC285926
Intermediate Similarity	0.8077	NPC315276
Intermediate Similarity	0.8077	NPC14672
Intermediate Similarity	0.8045	NPC71684
Intermediate Similarity	0.8045	NPC202521
Intermediate Similarity	0.8043	NPC130309
Intermediate Similarity	0.8	NPC314114
Intermediate Similarity	0.8	NPC141050
Intermediate Similarity	0.7986	NPC52748
Intermediate Similarity	0.797	NPC476990
Intermediate Similarity	0.7931	NPC315266
Intermediate Similarity	0.7926	NPC474082
Intermediate Similarity	0.7926	NPC175726
Intermediate Similarity	0.7899	NPC473322
Intermediate Similarity	0.7895	NPC1390
Intermediate Similarity	0.7895	NPC62104
Intermediate Similarity	0.7872	NPC248283
Intermediate Similarity	0.7852	NPC252878
Intermediate Similarity	0.7842	NPC200589
Intermediate Similarity	0.7832	NPC476133
Intermediate Similarity	0.7832	NPC92784
Intermediate Similarity	0.7832	NPC470884
Intermediate Similarity	0.7832	NPC98424
Intermediate Similarity	0.7832	NPC178662
Intermediate Similarity	0.781	NPC101719
Intermediate Similarity	0.7794	NPC46427
Intermediate Similarity	0.7786	NPC255447
Intermediate Similarity	0.7771	NPC129486
Intermediate Similarity	0.7771	NPC280022
Intermediate Similarity	0.777	NPC471820
Intermediate Similarity	0.777	NPC111428
Intermediate Similarity	0.777	NPC471821
Intermediate Similarity	0.7737	NPC222466
Intermediate Similarity	0.7718	NPC2501
Intermediate Similarity	0.7692	NPC22883
Intermediate Similarity	0.7692	NPC5719
Intermediate Similarity	0.7692	NPC217804
Intermediate Similarity	0.7692	NPC210377
Intermediate Similarity	0.7671	NPC77905
Intermediate Similarity	0.7652	NPC33742
Intermediate Similarity	0.7643	NPC15068
Intermediate Similarity	0.7635	NPC262077
Intermediate Similarity	0.7632	NPC473002
Intermediate Similarity	0.7626	NPC477937
Intermediate Similarity	0.7625	NPC475532
Intermediate Similarity	0.7616	NPC300443
Intermediate Similarity	0.7613	NPC469901
Intermediate Similarity	0.7612	NPC470545
Intermediate Similarity	0.7603	NPC269398
Intermediate Similarity	0.7603	NPC263493
Intermediate Similarity	0.7595	NPC63040
Intermediate Similarity	0.7578	NPC17698
Intermediate Similarity	0.7578	NPC165285
Intermediate Similarity	0.7576	NPC35850
Intermediate Similarity	0.7576	NPC276949
Intermediate Similarity	0.7568	NPC209509
Intermediate Similarity	0.7568	NPC5620
Intermediate Similarity	0.7566	NPC122590
Intermediate Similarity	0.7556	NPC470546
Intermediate Similarity	0.7552	NPC287401
Intermediate Similarity	0.7551	NPC161069
Intermediate Similarity	0.7537	NPC239357
Intermediate Similarity	0.7537	NPC470544
Intermediate Similarity	0.7517	NPC471265
Intermediate Similarity	0.7517	NPC471264
Intermediate Similarity	0.75	NPC314388
Intermediate Similarity	0.75	NPC198254
Intermediate Similarity	0.75	NPC315283
Intermediate Similarity	0.75	NPC476978
Intermediate Similarity	0.75	NPC274198
Intermediate Similarity	0.7468	NPC469903
Intermediate Similarity	0.7466	NPC89489
Intermediate Similarity	0.7465	NPC300315
Intermediate Similarity	0.7452	NPC73655
Intermediate Similarity	0.745	NPC313867
Intermediate Similarity	0.745	NPC316008
Intermediate Similarity	0.7439	NPC97526
Intermediate Similarity	0.7439	NPC119652
Intermediate Similarity	0.7438	NPC66490
Intermediate Similarity	0.7436	NPC469898
Intermediate Similarity	0.7436	NPC24617
Intermediate Similarity	0.7417	NPC240848
Intermediate Similarity	0.74	NPC314358
Intermediate Similarity	0.7391	NPC276506
Intermediate Similarity	0.7389	NPC114806
Intermediate Similarity	0.7389	NPC473003
Intermediate Similarity	0.7389	NPC469902
Intermediate Similarity	0.7372	NPC297145
Intermediate Similarity	0.7372	NPC197743
Intermediate Similarity	0.7368	NPC129666
Intermediate Similarity	0.7357	NPC22746
Intermediate Similarity	0.7351	NPC138775
Intermediate Similarity	0.7324	NPC319766
Intermediate Similarity	0.732	NPC475168
Intermediate Similarity	0.732	NPC7817
Intermediate Similarity	0.7317	NPC196243
Intermediate Similarity	0.7297	NPC163392
Intermediate Similarity	0.7297	NPC239762
Intermediate Similarity	0.7255	NPC283783
Intermediate Similarity	0.7244	NPC473580
Intermediate Similarity	0.7239	NPC474584
Intermediate Similarity	0.7237	NPC225648
Intermediate Similarity	0.7237	NPC329761
Intermediate Similarity	0.7235	NPC94862
Intermediate Similarity	0.7226	NPC473341
Intermediate Similarity	0.7186	NPC153554
Intermediate Similarity	0.7186	NPC472999
Intermediate Similarity	0.7179	NPC470902
Intermediate Similarity	0.717	NPC469243
Intermediate Similarity	0.7143	NPC473404
Intermediate Similarity	0.7124	NPC145113
Intermediate Similarity	0.7124	NPC16188
Intermediate Similarity	0.7117	NPC469904
Intermediate Similarity	0.7117	NPC473000
Intermediate Similarity	0.7115	NPC262166
Intermediate Similarity	0.7108	NPC469900
Intermediate Similarity	0.7105	NPC471680
Intermediate Similarity	0.7105	NPC322878
Intermediate Similarity	0.7086	NPC139326
Intermediate Similarity	0.7067	NPC268841
Intermediate Similarity	0.7067	NPC307357
Intermediate Similarity	0.7067	NPC46098
Intermediate Similarity	0.7063	NPC475544
Intermediate Similarity	0.7052	NPC240130
Intermediate Similarity	0.7052	NPC61332
Intermediate Similarity	0.7051	NPC162104
Intermediate Similarity	0.7047	NPC68865
Intermediate Similarity	0.7037	NPC63931
Intermediate Similarity	0.7037	NPC223207
Intermediate Similarity	0.7034	NPC311753
Intermediate Similarity	0.7007	NPC325479
Intermediate Similarity	0.7	NPC242159
Intermediate Similarity	0.7	NPC313694
Remote Similarity	0.6994	NPC471771
Remote Similarity	0.6994	NPC304074
Remote Similarity	0.6994	NPC290755
Remote Similarity	0.6993	NPC477217
Remote Similarity	0.6993	NPC201244
Remote Similarity	0.6974	NPC197682
Remote Similarity	0.6974	NPC468984
Remote Similarity	0.697	NPC67043
Remote Similarity	0.6963	NPC319579
Remote Similarity	0.6957	NPC471527
Remote Similarity	0.6954	NPC48202
Remote Similarity	0.6954	NPC476259
Remote Similarity	0.6943	NPC233702
Remote Similarity	0.6936	NPC96275
Remote Similarity	0.6933	NPC127741
Remote Similarity	0.6932	NPC302715
Remote Similarity	0.6929	NPC220698
Remote Similarity	0.6918	NPC469666
Remote Similarity	0.6917	NPC327481
Remote Similarity	0.6917	NPC130898
Remote Similarity	0.6917	NPC474973
Remote Similarity	0.6917	NPC474804
Remote Similarity	0.6914	NPC68650
Remote Similarity	0.6908	NPC168113
Remote Similarity	0.6903	NPC135121
Remote Similarity	0.6899	NPC202198
Remote Similarity	0.6899	NPC56685
Remote Similarity	0.6899	NPC5194
Remote Similarity	0.6899	NPC261934
Remote Similarity	0.6897	NPC102959
Remote Similarity	0.6864	NPC473001
Remote Similarity	0.6863	NPC176226
Remote Similarity	0.6857	NPC51047
Remote Similarity	0.6857	NPC60516
Remote Similarity	0.6848	NPC328649
Remote Similarity	0.6842	NPC473418
Remote Similarity	0.6842	NPC143516
Remote Similarity	0.6835	NPC197470
Remote Similarity	0.6831	NPC27833
Remote Similarity	0.6818	NPC164859
Remote Similarity	0.6813	NPC476268
Remote Similarity	0.6813	NPC244509
Remote Similarity	0.681	NPC241794
Remote Similarity	0.68	NPC246591
Remote Similarity	0.6798	NPC477632
Remote Similarity	0.6798	NPC477638
Remote Similarity	0.6797	NPC469427
Remote Similarity	0.6797	NPC469426
Remote Similarity	0.6797	NPC476989
Remote Similarity	0.6788	NPC329011
Remote Similarity	0.6772	NPC473491
Remote Similarity	0.6766	NPC475123
Remote Similarity	0.6766	NPC475204
Remote Similarity	0.6761	NPC477636
Remote Similarity	0.676	NPC477639
Remote Similarity	0.6752	NPC105717
Remote Similarity	0.6746	NPC477462
Remote Similarity	0.6738	NPC169328
Remote Similarity	0.6728	NPC326349
Remote Similarity	0.6728	NPC323336
Remote Similarity	0.6723	NPC470728

Drug Structure

NPD4782 OpenBabel08211705272D 36 37 0 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 -0.0510 4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.1569 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 5.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 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 -1.5373 3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 3.0322 0.0000 C 0 0 1 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 -0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1215 1.3849 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 1.2274 6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 6.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 7.9740 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 0.4842 6.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 2.0540 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 -1.7452 4.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 1.6939 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 2.9216 7.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 8.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 8.2830 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 -0.4668 6.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 10 18 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 2 0 0 0 0 16 9 1 6 0 0 0 16 26 1 0 0 0 0 17 13 1 6 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 1 0 0 0 18 27 1 0 0 0 0 19 26 2 3 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 30 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001277; DNC000595
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122267
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.25
ALogP	-3.2341
MLogP	2.78
XLogP	3.112
HDA	9
HBD	5
Rotatable Bonds	16
TPSA	143.9
RO5 Violation	1