NPASS drugs

Drug Information

Drug ID:	NPD7979
Drug Name:
Molecular Formula:	C35H56N6O5
Canonical SMILES:	CN[C@H](C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@H](C(C)C)N=C([C@@H](N(C)C)C(C)C)O)C(=O)[C@@H]1CCCN1Cc1ccccc1)C(C)C
Standard InCHI:	InChI=1S/C35H56N6O5/c1-22(2)28(36-7)34(45)40-20-14-18-27(40)33(44)41(32(43)26-17-13-19-39(26)21-25-15-11-10-12-16-25)35(46)29(23(3)4)37-31(42)30(24(5)6)38(8)9/h10-12,15-16,22-24,26-30,36H,13-14,17-21H2,1-9H3,(H,37,42)/t26-,27-,28-,29-,30-/m0/s1
Standard InCHIKey:	LSIZJZZMXCWHBR-IIZANFQQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7979

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	103
0.1-0.2	900
0.2-0.3	7953
0.3-0.4	14849
0.4-0.5	5022
0.5-0.6	1592
0.6-0.7	349
0.7-0.8	108
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	0.8409	NPC130309
Intermediate Similarity	0.8358	NPC141050
Intermediate Similarity	0.8346	NPC200964
Intermediate Similarity	0.832	NPC239357
Intermediate Similarity	0.8281	NPC71684
Intermediate Similarity	0.8195	NPC200589
Intermediate Similarity	0.8143	NPC315266
Intermediate Similarity	0.812	NPC473322
Intermediate Similarity	0.8069	NPC473002
Intermediate Similarity	0.8047	NPC470546
Intermediate Similarity	0.8043	NPC89489
Intermediate Similarity	0.803	NPC101719
Intermediate Similarity	0.8015	NPC6975
Intermediate Similarity	0.8	NPC77905
Intermediate Similarity	0.7969	NPC470545
Intermediate Similarity	0.7955	NPC22746
Intermediate Similarity	0.7955	NPC222466
Intermediate Similarity	0.7891	NPC470544
Intermediate Similarity	0.7891	NPC469903
Intermediate Similarity	0.7883	NPC287401
Intermediate Similarity	0.7863	NPC202521
Intermediate Similarity	0.7852	NPC469898
Intermediate Similarity	0.78	NPC469902
Intermediate Similarity	0.78	NPC473003
Intermediate Similarity	0.78	NPC469901
Intermediate Similarity	0.7786	NPC132636
Intermediate Similarity	0.7786	NPC476990
Intermediate Similarity	0.7762	NPC316008
Intermediate Similarity	0.7762	NPC313867
Intermediate Similarity	0.7744	NPC46427
Intermediate Similarity	0.7737	NPC255447
Intermediate Similarity	0.7708	NPC314358
Intermediate Similarity	0.7708	NPC262077
Intermediate Similarity	0.7692	NPC315283
Intermediate Similarity	0.7692	NPC52748
Intermediate Similarity	0.7692	NPC314388
Intermediate Similarity	0.7669	NPC252878
Intermediate Similarity	0.7664	NPC300315
Intermediate Similarity	0.7615	NPC285926
Intermediate Similarity	0.7615	NPC14672
Intermediate Similarity	0.7615	NPC315276
Intermediate Similarity	0.7591	NPC111428
Intermediate Similarity	0.7569	NPC476978
Intermediate Similarity	0.7552	NPC263493
Intermediate Similarity	0.7552	NPC269398
Intermediate Similarity	0.755	NPC324850
Intermediate Similarity	0.7535	NPC98424
Intermediate Similarity	0.7535	NPC178662
Intermediate Similarity	0.7535	NPC470884
Intermediate Similarity	0.7535	NPC476133
Intermediate Similarity	0.7535	NPC92784
Intermediate Similarity	0.7534	NPC311658
Intermediate Similarity	0.7518	NPC319766
Intermediate Similarity	0.75	NPC468984
Intermediate Similarity	0.75	NPC473000
Intermediate Similarity	0.75	NPC161069
Intermediate Similarity	0.75	NPC469904
Intermediate Similarity	0.7483	NPC471820
Intermediate Similarity	0.7483	NPC471821
Intermediate Similarity	0.7483	NPC240848
Intermediate Similarity	0.7465	NPC471264
Intermediate Similarity	0.7465	NPC471265
Intermediate Similarity	0.7432	NPC2501
Intermediate Similarity	0.74	NPC262166
Intermediate Similarity	0.74	NPC56685
Intermediate Similarity	0.74	NPC261934
Intermediate Similarity	0.74	NPC5194
Intermediate Similarity	0.7385	NPC35850
Intermediate Similarity	0.7385	NPC276949
Intermediate Similarity	0.7328	NPC33742
Intermediate Similarity	0.7324	NPC248283
Intermediate Similarity	0.7308	NPC474584
Intermediate Similarity	0.7297	NPC138775
Intermediate Similarity	0.729	NPC68650
Intermediate Similarity	0.7285	NPC122590
Intermediate Similarity	0.7279	NPC209509
Intermediate Similarity	0.7279	NPC5620
Intermediate Similarity	0.7267	NPC469900
Intermediate Similarity	0.7267	NPC7817
Intermediate Similarity	0.7267	NPC475168
Intermediate Similarity	0.7241	NPC163392
Intermediate Similarity	0.7241	NPC239762
Intermediate Similarity	0.7226	NPC175726
Intermediate Similarity	0.7226	NPC474082
Intermediate Similarity	0.7222	NPC473001
Intermediate Similarity	0.7194	NPC477937
Intermediate Similarity	0.7181	NPC225648
Intermediate Similarity	0.7181	NPC329761
Intermediate Similarity	0.7171	NPC202198
Intermediate Similarity	0.7171	NPC473341
Intermediate Similarity	0.717	NPC129486
Intermediate Similarity	0.7162	NPC322878
Intermediate Similarity	0.7134	NPC472999
Intermediate Similarity	0.7124	NPC470902
Intermediate Similarity	0.7123	NPC476259
Intermediate Similarity	0.7109	NPC327481
Intermediate Similarity	0.7109	NPC130898
Intermediate Similarity	0.7109	NPC474973
Intermediate Similarity	0.7109	NPC474804
Intermediate Similarity	0.7105	NPC233702
Intermediate Similarity	0.7103	NPC127741
Intermediate Similarity	0.7103	NPC68865
Intermediate Similarity	0.7097	NPC197743
Intermediate Similarity	0.7097	NPC297145
Intermediate Similarity	0.7086	NPC283783
Intermediate Similarity	0.7086	NPC129666
Intermediate Similarity	0.7075	NPC168113
Intermediate Similarity	0.707	NPC241794
Intermediate Similarity	0.7067	NPC16188
Intermediate Similarity	0.7067	NPC145113
Intermediate Similarity	0.7066	NPC307396
Intermediate Similarity	0.7051	NPC1390
Intermediate Similarity	0.7051	NPC62104
Intermediate Similarity	0.7037	NPC475532
Intermediate Similarity	0.7031	NPC143516
Intermediate Similarity	0.7027	NPC176226
Intermediate Similarity	0.7027	NPC139326
Intermediate Similarity	0.7027	NPC197682
Intermediate Similarity	0.7007	NPC307357
Intermediate Similarity	0.7007	NPC46098
Intermediate Similarity	0.7007	NPC27833
Intermediate Similarity	0.7007	NPC268841
Remote Similarity	0.6994	NPC165285
Remote Similarity	0.6981	NPC63931
Remote Similarity	0.6981	NPC472923
Remote Similarity	0.6974	NPC254798
Remote Similarity	0.6972	NPC469666
Remote Similarity	0.6968	NPC473580
Remote Similarity	0.6959	NPC469426
Remote Similarity	0.6959	NPC476989
Remote Similarity	0.6959	NPC469427
Remote Similarity	0.6943	NPC104345
Remote Similarity	0.6933	NPC477217
Remote Similarity	0.6933	NPC201244
Remote Similarity	0.6918	NPC314835
Remote Similarity	0.6899	NPC469243
Remote Similarity	0.6899	NPC471527
Remote Similarity	0.6894	NPC302597
Remote Similarity	0.6894	NPC141957
Remote Similarity	0.6883	NPC300443
Remote Similarity	0.688	NPC475439
Remote Similarity	0.688	NPC473501
Remote Similarity	0.6879	NPC326349
Remote Similarity	0.6879	NPC323336
Remote Similarity	0.6875	NPC22883
Remote Similarity	0.6875	NPC210377
Remote Similarity	0.6875	NPC5719
Remote Similarity	0.6875	NPC217804
Remote Similarity	0.6861	NPC220698
Remote Similarity	0.6855	NPC73655
Remote Similarity	0.6842	NPC135121
Remote Similarity	0.6832	NPC15068
Remote Similarity	0.6828	NPC246079
Remote Similarity	0.6818	NPC171317
Remote Similarity	0.68	NPC25565
Remote Similarity	0.6792	NPC475544
Remote Similarity	0.679	NPC328649
Remote Similarity	0.679	NPC63040
Remote Similarity	0.6788	NPC477462
Remote Similarity	0.6788	NPC17698
Remote Similarity	0.6774	NPC162104
Remote Similarity	0.677	NPC223207
Remote Similarity	0.677	NPC189116
Remote Similarity	0.6769	NPC67043
Remote Similarity	0.6769	NPC473418
Remote Similarity	0.6767	NPC319579
Remote Similarity	0.6765	NPC101139
Remote Similarity	0.6753	NPC13470
Remote Similarity	0.6752	NPC244509
Remote Similarity	0.6744	NPC213629
Remote Similarity	0.6739	NPC314992
Remote Similarity	0.673	NPC24617
Remote Similarity	0.6728	NPC471771
Remote Similarity	0.6728	NPC304074
Remote Similarity	0.6728	NPC290755
Remote Similarity	0.6728	NPC61004
Remote Similarity	0.6726	NPC91179
Remote Similarity	0.6718	NPC45033
Remote Similarity	0.6716	NPC329011
Remote Similarity	0.671	NPC473491
Remote Similarity	0.6707	NPC198254
Remote Similarity	0.6707	NPC475204
Remote Similarity	0.6707	NPC475123
Remote Similarity	0.6707	NPC274198
Remote Similarity	0.6692	NPC275467
Remote Similarity	0.6688	NPC105717
Remote Similarity	0.6687	NPC276085
Remote Similarity	0.6687	NPC114806
Remote Similarity	0.6667	NPC169328
Remote Similarity	0.6667	NPC276430
Remote Similarity	0.6667	NPC328494
Remote Similarity	0.6646	NPC66490
Remote Similarity	0.6646	NPC476268
Remote Similarity	0.6646	NPC280022
Remote Similarity	0.6642	NPC197470
Remote Similarity	0.6628	NPC94752
Remote Similarity	0.6625	NPC319320
Remote Similarity	0.6625	NPC244336
Remote Similarity	0.6625	NPC287757
Remote Similarity	0.6625	NPC222029

Drug Structure

NPD7979 OpenBabel08211712032D 48 50 0 0 1 0 0 0 0 0999 V2000 -1.7321 0.0000 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 1.8795 -3.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -4.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 -4.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.2460 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 2.8305 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0385 -2.5952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6837 -2.6463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7327 -2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 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 2.2953 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -2.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -3.3154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 0.7460 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 2.5032 -0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 -3.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6994 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 1.3443 -2.2351 0.0000 O 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 5.2679 -4.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 36 1 0 0 0 0 8 38 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 26 32 1 6 0 0 0 26 39 1 0 0 0 0 27 33 1 6 0 0 0 27 40 1 0 0 0 0 28 22 1 6 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 29 23 1 1 0 0 0 29 35 1 0 0 0 0 29 37 1 0 0 0 0 30 24 1 6 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 37 2 3 0 0 0 31 42 1 0 0 0 0 32 41 1 0 0 0 0 32 43 2 0 0 0 0 33 41 1 0 0 0 0 33 44 2 0 0 0 0 34 40 1 0 0 0 0 34 45 2 0 0 0 0 35 41 1 0 0 0 0 35 46 2 0 0 0 0 36 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003069
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178028
ChEBI
CAS Number

Drug Properties

Molecular Weight	640.43
ALogP	-1.8693
MLogP	4.1
XLogP	4.263
HDA	11
HBD	2
Rotatable Bonds	27
TPSA	125.86
RO5 Violation	2