NPASS drugs

Drug Information

Drug ID:	NPD7602
Drug Name:
Molecular Formula:	C31H38N4O3
Canonical SMILES:	CN=C([C@H](N(C(=O)[C@H](N(C(=O)/C=C/CC(N)(C)C)C)Cc1ccc2c(c1)cccc2)C)c1ccccc1)O
Standard InCHI:	InChI=1S/C31H38N4O3/c1-31(2,32)19-11-16-27(36)34(4)26(21-22-17-18-23-12-9-10-15-25(23)20-22)30(38)35(5)28(29(37)33-3)24-13-7-6-8-14-24/h6-18,20,26,28H,19,21,32H2,1-5H3,(H,33,37)/b16-11+/t26-,28-/m1/s1
Standard InCHIKey:	DPTDDSCCZNKDBZ-JABCAPRSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7602

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	143
0.1-0.2	816
0.2-0.3	3361
0.3-0.4	10698
0.4-0.5	12018
0.5-0.6	3342
0.6-0.7	472
0.7-0.8	39
0.8-0.85	1
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	0.8085	NPC111428
Intermediate Similarity	0.7971	NPC71684
Intermediate Similarity	0.7958	NPC473322
Intermediate Similarity	0.781	NPC470545
Intermediate Similarity	0.7754	NPC470546
Intermediate Similarity	0.7746	NPC101719
Intermediate Similarity	0.7737	NPC470544
Intermediate Similarity	0.7724	NPC255447
Intermediate Similarity	0.7676	NPC222466
Intermediate Similarity	0.7676	NPC22746
Intermediate Similarity	0.7609	NPC239357
Intermediate Similarity	0.7533	NPC132636
Intermediate Similarity	0.7464	NPC33742
Intermediate Similarity	0.7391	NPC276949
Intermediate Similarity	0.7391	NPC35850
Intermediate Similarity	0.7346	NPC473003
Intermediate Similarity	0.7325	NPC254798
Intermediate Similarity	0.7317	NPC189116
Intermediate Similarity	0.7273	NPC200964
Intermediate Similarity	0.7233	NPC233702
Intermediate Similarity	0.7205	NPC469903
Intermediate Similarity	0.7181	NPC200589
Intermediate Similarity	0.7161	NPC161069
Intermediate Similarity	0.7124	NPC127741
Intermediate Similarity	0.7123	NPC6975
Intermediate Similarity	0.7113	NPC14672
Intermediate Similarity	0.7113	NPC285926
Intermediate Similarity	0.7113	NPC315276
Intermediate Similarity	0.7108	NPC223207
Intermediate Similarity	0.7095	NPC477937
Intermediate Similarity	0.7086	NPC246913
Intermediate Similarity	0.7083	NPC469904
Intermediate Similarity	0.7066	NPC304074
Intermediate Similarity	0.7066	NPC290755
Intermediate Similarity	0.7066	NPC471771
Intermediate Similarity	0.705	NPC319579
Intermediate Similarity	0.7037	NPC473002
Intermediate Similarity	0.703	NPC469902
Intermediate Similarity	0.702	NPC126458
Intermediate Similarity	0.7014	NPC220698
Remote Similarity	0.6993	NPC474473
Remote Similarity	0.6986	NPC202521
Remote Similarity	0.6981	NPC135121
Remote Similarity	0.6981	NPC16188
Remote Similarity	0.6981	NPC138775
Remote Similarity	0.6975	NPC122590
Remote Similarity	0.697	NPC319320
Remote Similarity	0.697	NPC104345
Remote Similarity	0.697	NPC287757
Remote Similarity	0.6962	NPC209509
Remote Similarity	0.695	NPC474584
Remote Similarity	0.6943	NPC468984
Remote Similarity	0.6934	NPC473418
Remote Similarity	0.6933	NPC319766
Remote Similarity	0.6928	NPC469243
Remote Similarity	0.6923	NPC328649
Remote Similarity	0.6923	NPC153007
Remote Similarity	0.6918	NPC476990
Remote Similarity	0.6913	NPC79698
Remote Similarity	0.6908	NPC130309
Remote Similarity	0.6894	NPC13470
Remote Similarity	0.6883	NPC248283
Remote Similarity	0.6879	NPC269398
Remote Similarity	0.6879	NPC263493
Remote Similarity	0.6863	NPC473962
Remote Similarity	0.6855	NPC201244
Remote Similarity	0.6855	NPC477217
Remote Similarity	0.6845	NPC191863
Remote Similarity	0.6845	NPC133470
Remote Similarity	0.6845	NPC289776
Remote Similarity	0.6839	NPC473001
Remote Similarity	0.6835	NPC139326
Remote Similarity	0.6826	NPC475544
Remote Similarity	0.6824	NPC252878
Remote Similarity	0.6803	NPC27833
Remote Similarity	0.679	NPC2501
Remote Similarity	0.6782	NPC196243
Remote Similarity	0.6779	NPC175726
Remote Similarity	0.6779	NPC46427
Remote Similarity	0.6779	NPC474082
Remote Similarity	0.6776	NPC469666
Remote Similarity	0.677	NPC225648
Remote Similarity	0.677	NPC329761
Remote Similarity	0.677	NPC311658
Remote Similarity	0.6768	NPC202198
Remote Similarity	0.6755	NPC136453
Remote Similarity	0.6753	NPC257390
Remote Similarity	0.675	NPC5620
Remote Similarity	0.675	NPC315266
Remote Similarity	0.6748	NPC324081
Remote Similarity	0.6732	NPC300315
Remote Similarity	0.6728	NPC105717
Remote Similarity	0.6725	NPC141957
Remote Similarity	0.6711	NPC89923
Remote Similarity	0.6711	NPC71933
Remote Similarity	0.6711	NPC152850
Remote Similarity	0.6711	NPC239990
Remote Similarity	0.6711	NPC105114
Remote Similarity	0.6709	NPC163392
Remote Similarity	0.6709	NPC239762
Remote Similarity	0.6708	NPC262077
Remote Similarity	0.6707	NPC84317
Remote Similarity	0.6706	NPC63931
Remote Similarity	0.6691	NPC476198
Remote Similarity	0.6689	NPC4974
Remote Similarity	0.6688	NPC68865
Remote Similarity	0.6688	NPC43755
Remote Similarity	0.6687	NPC52748
Remote Similarity	0.6687	NPC473580
Remote Similarity	0.6687	NPC476978
Remote Similarity	0.6686	NPC241794
Remote Similarity	0.6686	NPC73644
Remote Similarity	0.6667	NPC141050
Remote Similarity	0.6667	NPC202613
Remote Similarity	0.6667	NPC473341
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6667	NPC476989
Remote Similarity	0.6647	NPC274198
Remote Similarity	0.6647	NPC198254
Remote Similarity	0.6646	NPC242159
Remote Similarity	0.6646	NPC178662
Remote Similarity	0.6646	NPC313694
Remote Similarity	0.6646	NPC471680
Remote Similarity	0.6646	NPC476133
Remote Similarity	0.6646	NPC92784
Remote Similarity	0.6646	NPC98424
Remote Similarity	0.6646	NPC470884
Remote Similarity	0.6645	NPC119326
Remote Similarity	0.6645	NPC325479
Remote Similarity	0.6643	NPC327481
Remote Similarity	0.6643	NPC45033
Remote Similarity	0.6629	NPC158277
Remote Similarity	0.6627	NPC154478
Remote Similarity	0.6627	NPC471527
Remote Similarity	0.6625	NPC197682
Remote Similarity	0.6605	NPC314114
Remote Similarity	0.6604	NPC476259
Remote Similarity	0.6603	NPC287401
Remote Similarity	0.6585	NPC129666
Remote Similarity	0.6582	NPC471265
Remote Similarity	0.6582	NPC471264
Remote Similarity	0.6581	NPC157311
Remote Similarity	0.6579	NPC47667
Remote Similarity	0.6575	NPC94752
Remote Similarity	0.6571	NPC306804
Remote Similarity	0.6571	NPC475532
Remote Similarity	0.6571	NPC67043
Remote Similarity	0.6568	NPC469898
Remote Similarity	0.6566	NPC286551
Remote Similarity	0.6564	NPC145113
Remote Similarity	0.6562	NPC168113
Remote Similarity	0.6556	NPC35996
Remote Similarity	0.6552	NPC276506
Remote Similarity	0.6547	NPC164859
Remote Similarity	0.6541	NPC77992
Remote Similarity	0.6538	NPC44805
Remote Similarity	0.6538	NPC8761
Remote Similarity	0.6534	NPC155506
Remote Similarity	0.6534	NPC164608
Remote Similarity	0.6534	NPC165285
Remote Similarity	0.6534	NPC159767
Remote Similarity	0.6534	NPC326407
Remote Similarity	0.6534	NPC317725
Remote Similarity	0.6529	NPC469901
Remote Similarity	0.6528	NPC329011
Remote Similarity	0.6525	NPC473498
Remote Similarity	0.6524	NPC246412
Remote Similarity	0.6524	NPC471821
Remote Similarity	0.6524	NPC471820
Remote Similarity	0.6522	NPC276430
Remote Similarity	0.6522	NPC176226
Remote Similarity	0.6514	NPC89831
Remote Similarity	0.6509	NPC197743
Remote Similarity	0.6509	NPC324850
Remote Similarity	0.6509	NPC297145
Remote Similarity	0.6506	NPC300443
Remote Similarity	0.6506	NPC162104
Remote Similarity	0.65	NPC46098
Remote Similarity	0.65	NPC307357
Remote Similarity	0.65	NPC268841
Remote Similarity	0.6497	NPC244866
Remote Similarity	0.6494	NPC66490
Remote Similarity	0.6494	NPC280022
Remote Similarity	0.6491	NPC68650
Remote Similarity	0.6481	NPC314388
Remote Similarity	0.6481	NPC315283
Remote Similarity	0.6467	NPC471195
Remote Similarity	0.6467	NPC56685
Remote Similarity	0.6467	NPC471196
Remote Similarity	0.6463	NPC197470
Remote Similarity	0.6463	NPC473573
Remote Similarity	0.646	NPC469426
Remote Similarity	0.646	NPC469427
Remote Similarity	0.6455	NPC106118
Remote Similarity	0.6453	NPC471053
Remote Similarity	0.6453	NPC471051
Remote Similarity	0.6453	NPC471052
Remote Similarity	0.6449	NPC12730
Remote Similarity	0.6446	NPC473491
Remote Similarity	0.6443	NPC270241

Drug Structure

NPD7602 OpenBabel08211712022D 41 43 0 0 1 0 0 0 0 0999 V2000 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 -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 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 23 2 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 26 21 1 1 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 27 34 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 1 0 0 0 28 35 1 0 0 0 0 29 33 2 3 0 0 0 29 37 1 0 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 31 32 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000041
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603735
ChEBI
CAS Number

Drug Properties

Molecular Weight	514.29
ALogP	-1.3647
MLogP	4.1
XLogP	8.136
HDA	7
HBD	2
Rotatable Bonds	19
TPSA	99.23
RO5 Violation	2