NPASS drugs

Drug Information

Drug ID:	NPD7903
Drug Name:
Molecular Formula:	C34H51N5O7
Canonical SMILES:	CCCC[C@@H](N(C(=O)[C@H](CC(C)(C)C)N=C(N1[C@H](C)CCC[C@@H]1C)O)C(=O)[C@@H](Cc1cn(c2c1cccc2)C(=O)OC)N)C(=O)O
Standard InCHI:	InChI=1S/C34H51N5O7/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43)/t21-,22+,25-,26+,28-/m1/s1
Standard InCHIKey:	LNGMSNLRAISCCZ-IITZRFRKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7903

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	239
0.1-0.2	1340
0.2-0.3	9545
0.3-0.4	14624
0.4-0.5	1884
0.5-0.6	1629
0.6-0.7	1247
0.7-0.8	353
0.8-0.85	28
0.85-0.9	1
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
High Similarity	0.8601	NPC473376
Intermediate Similarity	0.8457	NPC117244
Intermediate Similarity	0.8457	NPC473763
Intermediate Similarity	0.8442	NPC54744
Intermediate Similarity	0.8441	NPC94752
Intermediate Similarity	0.8432	NPC228835
Intermediate Similarity	0.8426	NPC478158
Intermediate Similarity	0.8366	NPC281049
Intermediate Similarity	0.8341	NPC64216
Intermediate Similarity	0.8315	NPC11126
Intermediate Similarity	0.8251	NPC469938
Intermediate Similarity	0.8218	NPC478157
Intermediate Similarity	0.8201	NPC17059
Intermediate Similarity	0.8196	NPC171317
Intermediate Similarity	0.8158	NPC213629
Intermediate Similarity	0.8152	NPC89987
Intermediate Similarity	0.8141	NPC54420
Intermediate Similarity	0.8118	NPC248462
Intermediate Similarity	0.8118	NPC126709
Intermediate Similarity	0.8118	NPC248041
Intermediate Similarity	0.8118	NPC283219
Intermediate Similarity	0.8065	NPC145885
Intermediate Similarity	0.8065	NPC84827
Intermediate Similarity	0.8065	NPC14113
Intermediate Similarity	0.8061	NPC293917
Intermediate Similarity	0.806	NPC162860
Intermediate Similarity	0.8053	NPC235684
Intermediate Similarity	0.803	NPC75634
Intermediate Similarity	0.8011	NPC267885
Intermediate Similarity	0.798	NPC320968
Intermediate Similarity	0.7957	NPC149155
Intermediate Similarity	0.7957	NPC110500
Intermediate Similarity	0.7957	NPC203468
Intermediate Similarity	0.7926	NPC213468
Intermediate Similarity	0.7926	NPC219336
Intermediate Similarity	0.7919	NPC473640
Intermediate Similarity	0.7889	NPC475506
Intermediate Similarity	0.7884	NPC469896
Intermediate Similarity	0.7879	NPC100321
Intermediate Similarity	0.7876	NPC321708
Intermediate Similarity	0.7872	NPC15573
Intermediate Similarity	0.7872	NPC217372
Intermediate Similarity	0.7872	NPC183662
Intermediate Similarity	0.7857	NPC294693
Intermediate Similarity	0.7854	NPC471193
Intermediate Similarity	0.7854	NPC153980
Intermediate Similarity	0.7854	NPC6865
Intermediate Similarity	0.7854	NPC471194
Intermediate Similarity	0.785	NPC155143
Intermediate Similarity	0.785	NPC476874
Intermediate Similarity	0.7805	NPC72956
Intermediate Similarity	0.7801	NPC143533
Intermediate Similarity	0.7789	NPC91179
Intermediate Similarity	0.7778	NPC64436
Intermediate Similarity	0.7766	NPC289299
Intermediate Similarity	0.7766	NPC57994
Intermediate Similarity	0.7751	NPC477714
Intermediate Similarity	0.7746	NPC319232
Intermediate Similarity	0.7746	NPC24370
Intermediate Similarity	0.7742	NPC78020
Intermediate Similarity	0.774	NPC470732
Intermediate Similarity	0.774	NPC470731
Intermediate Similarity	0.774	NPC471192
Intermediate Similarity	0.7711	NPC300183
Intermediate Similarity	0.7707	NPC223791
Intermediate Similarity	0.7707	NPC107077
Intermediate Similarity	0.7703	NPC477715
Intermediate Similarity	0.7688	NPC262898
Intermediate Similarity	0.768	NPC62749
Intermediate Similarity	0.7668	NPC165495
Intermediate Similarity	0.7638	NPC179701
Intermediate Similarity	0.7628	NPC476491
Intermediate Similarity	0.7619	NPC161861
Intermediate Similarity	0.7619	NPC477976
Intermediate Similarity	0.7617	NPC19170
Intermediate Similarity	0.7606	NPC155444
Intermediate Similarity	0.7604	NPC474877
Intermediate Similarity	0.7604	NPC475969
Intermediate Similarity	0.7604	NPC475859
Intermediate Similarity	0.7604	NPC16659
Intermediate Similarity	0.7602	NPC175474
Intermediate Similarity	0.7594	NPC160105
Intermediate Similarity	0.7593	NPC56109
Intermediate Similarity	0.7593	NPC191382
Intermediate Similarity	0.757	NPC476817
Intermediate Similarity	0.7558	NPC470730
Intermediate Similarity	0.7558	NPC477176
Intermediate Similarity	0.7558	NPC69843
Intermediate Similarity	0.7558	NPC470729
Intermediate Similarity	0.7558	NPC477175
Intermediate Similarity	0.7552	NPC265710
Intermediate Similarity	0.7551	NPC472323
Intermediate Similarity	0.7544	NPC314882
Intermediate Similarity	0.7541	NPC70922
Intermediate Similarity	0.7541	NPC75540
Intermediate Similarity	0.7541	NPC212376
Intermediate Similarity	0.7541	NPC80597
Intermediate Similarity	0.7541	NPC211572
Intermediate Similarity	0.7538	NPC280290
Intermediate Similarity	0.7534	NPC63279
Intermediate Similarity	0.7534	NPC323752
Intermediate Similarity	0.7527	NPC194881
Intermediate Similarity	0.7526	NPC314603
Intermediate Similarity	0.7523	NPC327095
Intermediate Similarity	0.7523	NPC477177
Intermediate Similarity	0.7523	NPC312942
Intermediate Similarity	0.7512	NPC110602
Intermediate Similarity	0.7512	NPC297862
Intermediate Similarity	0.7512	NPC75726
Intermediate Similarity	0.7512	NPC31385
Intermediate Similarity	0.75	NPC56233
Intermediate Similarity	0.75	NPC297642
Intermediate Similarity	0.75	NPC157828
Intermediate Similarity	0.75	NPC478077
Intermediate Similarity	0.75	NPC111275
Intermediate Similarity	0.75	NPC195239
Intermediate Similarity	0.75	NPC57398
Intermediate Similarity	0.7489	NPC165743
Intermediate Similarity	0.7488	NPC40455
Intermediate Similarity	0.7487	NPC311276
Intermediate Similarity	0.7486	NPC469760
Intermediate Similarity	0.7486	NPC73952
Intermediate Similarity	0.7486	NPC469765
Intermediate Similarity	0.7486	NPC469786
Intermediate Similarity	0.7486	NPC25008
Intermediate Similarity	0.7486	NPC259644
Intermediate Similarity	0.7486	NPC469763
Intermediate Similarity	0.7475	NPC52557
Intermediate Similarity	0.7475	NPC470499
Intermediate Similarity	0.7465	NPC315804
Intermediate Similarity	0.7465	NPC313804
Intermediate Similarity	0.7463	NPC11445
Intermediate Similarity	0.7461	NPC55772
Intermediate Similarity	0.7459	NPC129721
Intermediate Similarity	0.7459	NPC469762
Intermediate Similarity	0.7455	NPC220852
Intermediate Similarity	0.7449	NPC308931
Intermediate Similarity	0.7449	NPC99939
Intermediate Similarity	0.7442	NPC253987
Intermediate Similarity	0.7441	NPC313640
Intermediate Similarity	0.7432	NPC28945
Intermediate Similarity	0.7423	NPC15840
Intermediate Similarity	0.7418	NPC475736
Intermediate Similarity	0.7415	NPC193761
Intermediate Similarity	0.7414	NPC478006
Intermediate Similarity	0.7409	NPC240088
Intermediate Similarity	0.7409	NPC473380
Intermediate Similarity	0.7407	NPC49954
Intermediate Similarity	0.7407	NPC474561
Intermediate Similarity	0.7405	NPC469785
Intermediate Similarity	0.7402	NPC470497
Intermediate Similarity	0.7398	NPC477003
Intermediate Similarity	0.7398	NPC472119
Intermediate Similarity	0.7395	NPC473317
Intermediate Similarity	0.7395	NPC474896
Intermediate Similarity	0.7389	NPC474389
Intermediate Similarity	0.7385	NPC113626
Intermediate Similarity	0.7385	NPC71037
Intermediate Similarity	0.7376	NPC472116
Intermediate Similarity	0.7376	NPC245916
Intermediate Similarity	0.7373	NPC125597
Intermediate Similarity	0.7373	NPC315467
Intermediate Similarity	0.7368	NPC201700
Intermediate Similarity	0.7361	NPC31097
Intermediate Similarity	0.736	NPC133003
Intermediate Similarity	0.7354	NPC285343
Intermediate Similarity	0.735	NPC243716
Intermediate Similarity	0.7349	NPC474195
Intermediate Similarity	0.7349	NPC272174
Intermediate Similarity	0.7347	NPC159125
Intermediate Similarity	0.7346	NPC207020
Intermediate Similarity	0.7342	NPC478009
Intermediate Similarity	0.7342	NPC478010
Intermediate Similarity	0.734	NPC282231
Intermediate Similarity	0.7337	NPC102338
Intermediate Similarity	0.7337	NPC196251
Intermediate Similarity	0.7337	NPC111602
Intermediate Similarity	0.7337	NPC63199
Intermediate Similarity	0.7323	NPC315555
Intermediate Similarity	0.732	NPC234987
Intermediate Similarity	0.7316	NPC470509
Intermediate Similarity	0.7316	NPC49217
Intermediate Similarity	0.7313	NPC47190
Intermediate Similarity	0.7311	NPC229348
Intermediate Similarity	0.7304	NPC265576
Intermediate Similarity	0.7304	NPC149708
Intermediate Similarity	0.7302	NPC40779
Intermediate Similarity	0.7302	NPC478182
Intermediate Similarity	0.73	NPC314333
Intermediate Similarity	0.73	NPC329858
Intermediate Similarity	0.7299	NPC54981
Intermediate Similarity	0.7295	NPC98715
Intermediate Similarity	0.7295	NPC317701
Intermediate Similarity	0.7294	NPC474196
Intermediate Similarity	0.7291	NPC79356
Intermediate Similarity	0.7291	NPC102592
Intermediate Similarity	0.7287	NPC279918
Intermediate Similarity	0.7277	NPC63751
Intermediate Similarity	0.7273	NPC323927
Intermediate Similarity	0.7273	NPC225821

Drug Structure

NPD7903 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 0.2167 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1449 -0.2976 0.0000 C 0 0 1 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 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 1 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 2.8147 3.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 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 6.2788 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 5.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 34 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 24 2 0 0 0 0 17 27 2 0 0 0 0 18 23 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 2 1 1 0 0 0 21 38 1 0 0 0 0 22 3 1 1 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 18 1 6 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 26 19 1 6 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 16 1 6 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 29 39 1 0 0 0 0 29 40 2 0 0 0 0 30 39 1 0 0 0 0 30 41 2 0 0 0 0 31 42 2 0 0 0 0 31 43 1 0 0 0 0 32 36 2 3 0 0 0 32 38 1 0 0 0 0 32 44 1 0 0 0 0 33 37 1 0 0 0 0 33 45 2 0 0 0 0 33 46 1 0 0 0 0 35 47 1 0 0 0 0 35 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000344
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081333
ChEBI
CAS Number

Drug Properties

Molecular Weight	641.38
ALogP	-2.2694
MLogP	3.88
XLogP	5.313
HDA	12
HBD	3
Rotatable Bonds	27
TPSA	167.76
RO5 Violation	3