NPASS drugs

Drug Information

Drug ID:	NPD6632
Drug Name:
Molecular Formula:	C26H33FN4O3S
Canonical SMILES:	CN[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)O)C
Standard InCHI:	InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
Standard InCHIKey:	UFPFGVNKHCLJJO-SSKFGXFMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6632

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	251
0.1-0.2	2145
0.2-0.3	11156
0.3-0.4	12896
0.4-0.5	2822
0.5-0.6	1495
0.6-0.7	111
0.7-0.8	14
0.8-0.85	0
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	0.7742	NPC96016
Intermediate Similarity	0.7634	NPC161143
Intermediate Similarity	0.7592	NPC165538
Intermediate Similarity	0.7487	NPC122427
Intermediate Similarity	0.7396	NPC329961
Intermediate Similarity	0.7333	NPC239660
Intermediate Similarity	0.7333	NPC106235
Intermediate Similarity	0.7256	NPC475196
Intermediate Similarity	0.7151	NPC476103
Intermediate Similarity	0.7129	NPC75498
Intermediate Similarity	0.7101	NPC251036
Intermediate Similarity	0.7039	NPC475350
Intermediate Similarity	0.7039	NPC14877
Intermediate Similarity	0.7039	NPC145178
Remote Similarity	0.6963	NPC476080
Remote Similarity	0.6963	NPC161242
Remote Similarity	0.6963	NPC475534
Remote Similarity	0.6927	NPC475330
Remote Similarity	0.6891	NPC229160
Remote Similarity	0.6891	NPC263485
Remote Similarity	0.6891	NPC25316
Remote Similarity	0.6891	NPC174652
Remote Similarity	0.6862	NPC475920
Remote Similarity	0.6845	NPC257511
Remote Similarity	0.6737	NPC24990
Remote Similarity	0.6705	NPC89489
Remote Similarity	0.6685	NPC473002
Remote Similarity	0.6649	NPC469903
Remote Similarity	0.6635	NPC138562
Remote Similarity	0.6508	NPC469902
Remote Similarity	0.6508	NPC473003
Remote Similarity	0.65	NPC49051
Remote Similarity	0.6498	NPC79386
Remote Similarity	0.6488	NPC294693
Remote Similarity	0.6482	NPC470205
Remote Similarity	0.6465	NPC91179
Remote Similarity	0.6418	NPC133003
Remote Similarity	0.6412	NPC71684
Remote Similarity	0.64	NPC200589
Remote Similarity	0.6389	NPC31385
Remote Similarity	0.6389	NPC110602
Remote Similarity	0.6389	NPC75726
Remote Similarity	0.6386	NPC94752
Remote Similarity	0.6378	NPC283783
Remote Similarity	0.6373	NPC324091
Remote Similarity	0.6359	NPC471943
Remote Similarity	0.6335	NPC469901
Remote Similarity	0.6321	NPC317701
Remote Similarity	0.6308	NPC469904
Remote Similarity	0.6307	NPC300315
Remote Similarity	0.6294	NPC161861
Remote Similarity	0.6287	NPC228835
Remote Similarity	0.6278	NPC478141
Remote Similarity	0.6275	NPC17059
Remote Similarity	0.6272	NPC477516
Remote Similarity	0.6262	NPC476460
Remote Similarity	0.625	NPC11126
Remote Similarity	0.625	NPC473322
Remote Similarity	0.625	NPC313966
Remote Similarity	0.625	NPC314254
Remote Similarity	0.6244	NPC213629
Remote Similarity	0.6237	NPC189116
Remote Similarity	0.623	NPC468984
Remote Similarity	0.6222	NPC19170
Remote Similarity	0.6216	NPC190329
Remote Similarity	0.6198	NPC315252
Remote Similarity	0.6198	NPC469898
Remote Similarity	0.6176	NPC478030
Remote Similarity	0.6175	NPC162860
Remote Similarity	0.6165	NPC473666
Remote Similarity	0.6163	NPC200964
Remote Similarity	0.6161	NPC171317
Remote Similarity	0.6157	NPC54420
Remote Similarity	0.6157	NPC469858
Remote Similarity	0.6154	NPC132636
Remote Similarity	0.615	NPC105717
Remote Similarity	0.614	NPC297862
Remote Similarity	0.6129	NPC262077
Remote Similarity	0.6129	NPC475390
Remote Similarity	0.6127	NPC477003
Remote Similarity	0.6119	NPC284775
Remote Similarity	0.6119	NPC473001
Remote Similarity	0.6117	NPC474259
Remote Similarity	0.6117	NPC477415
Remote Similarity	0.6117	NPC13470
Remote Similarity	0.6117	NPC23476
Remote Similarity	0.6106	NPC476817
Remote Similarity	0.6102	NPC475604
Remote Similarity	0.6101	NPC478158
Remote Similarity	0.61	NPC317362
Remote Similarity	0.61	NPC318930
Remote Similarity	0.61	NPC317725
Remote Similarity	0.61	NPC326407
Remote Similarity	0.6089	NPC255447
Remote Similarity	0.6082	NPC470545
Remote Similarity	0.6077	NPC141050
Remote Similarity	0.6075	NPC315266
Remote Similarity	0.6069	NPC27833
Remote Similarity	0.6065	NPC473376
Remote Similarity	0.6059	NPC477042
Remote Similarity	0.6054	NPC238945
Remote Similarity	0.605	NPC477418
Remote Similarity	0.605	NPC477420
Remote Similarity	0.6047	NPC470546
Remote Similarity	0.6044	NPC272174
Remote Similarity	0.6034	NPC63279
Remote Similarity	0.6029	NPC473763
Remote Similarity	0.6029	NPC117244
Remote Similarity	0.6023	NPC475568
Remote Similarity	0.6023	NPC239357
Remote Similarity	0.6023	NPC470544
Remote Similarity	0.6021	NPC286551
Remote Similarity	0.602	NPC469529
Remote Similarity	0.6019	NPC143325
Remote Similarity	0.6018	NPC471194
Remote Similarity	0.6018	NPC471193
Remote Similarity	0.6018	NPC153980
Remote Similarity	0.6018	NPC474896
Remote Similarity	0.6018	NPC6865
Remote Similarity	0.6009	NPC297642
Remote Similarity	0.6009	NPC470731
Remote Similarity	0.6009	NPC470732
Remote Similarity	0.6	NPC475506
Remote Similarity	0.6	NPC471944
Remote Similarity	0.6	NPC130309
Remote Similarity	0.5991	NPC79356
Remote Similarity	0.5991	NPC102592
Remote Similarity	0.5991	NPC88115
Remote Similarity	0.5991	NPC31097
Remote Similarity	0.599	NPC469900
Remote Similarity	0.599	NPC17273
Remote Similarity	0.599	NPC151635
Remote Similarity	0.599	NPC135601
Remote Similarity	0.599	NPC472260
Remote Similarity	0.599	NPC141612
Remote Similarity	0.5989	NPC101719
Remote Similarity	0.5989	NPC471680
Remote Similarity	0.5989	NPC322878
Remote Similarity	0.5981	NPC293917
Remote Similarity	0.598	NPC473000
Remote Similarity	0.5978	NPC111428
Remote Similarity	0.5978	NPC103268
Remote Similarity	0.5973	NPC72956
Remote Similarity	0.5972	NPC326422
Remote Similarity	0.5972	NPC155143
Remote Similarity	0.5968	NPC161069
Remote Similarity	0.5964	NPC478157
Remote Similarity	0.5963	NPC471191
Remote Similarity	0.5954	NPC220698
Remote Similarity	0.595	NPC315893
Remote Similarity	0.595	NPC313587
Remote Similarity	0.595	NPC316110
Remote Similarity	0.5946	NPC75634
Remote Similarity	0.5942	NPC99939
Remote Similarity	0.5942	NPC308931
Remote Similarity	0.5938	NPC322064
Remote Similarity	0.5936	NPC472538
Remote Similarity	0.5935	NPC473640
Remote Similarity	0.5932	NPC222466
Remote Similarity	0.5932	NPC22746
Remote Similarity	0.5931	NPC194740
Remote Similarity	0.593	NPC285926
Remote Similarity	0.593	NPC315276
Remote Similarity	0.593	NPC14672
Remote Similarity	0.5926	NPC98864
Remote Similarity	0.5926	NPC313850
Remote Similarity	0.5924	NPC47190
Remote Similarity	0.5922	NPC117027
Remote Similarity	0.5921	NPC253987
Remote Similarity	0.592	NPC6982
Remote Similarity	0.5919	NPC54744
Remote Similarity	0.5909	NPC21174
Remote Similarity	0.5909	NPC271797
Remote Similarity	0.5907	NPC106118
Remote Similarity	0.5907	NPC100321
Remote Similarity	0.5905	NPC268966
Remote Similarity	0.5904	NPC209509
Remote Similarity	0.5899	NPC106757
Remote Similarity	0.5896	NPC477414
Remote Similarity	0.5896	NPC225622
Remote Similarity	0.5896	NPC221726
Remote Similarity	0.5894	NPC21429
Remote Similarity	0.589	NPC225400
Remote Similarity	0.5888	NPC68650
Remote Similarity	0.5886	NPC302169
Remote Similarity	0.5885	NPC477714
Remote Similarity	0.5885	NPC238242
Remote Similarity	0.5882	NPC107077
Remote Similarity	0.5882	NPC77905
Remote Similarity	0.5882	NPC223791
Remote Similarity	0.5879	NPC233380
Remote Similarity	0.5877	NPC243716
Remote Similarity	0.5876	NPC6975
Remote Similarity	0.5873	NPC470822
Remote Similarity	0.5873	NPC136002
Remote Similarity	0.5872	NPC476252
Remote Similarity	0.587	NPC474070
Remote Similarity	0.5867	NPC471192
Remote Similarity	0.5864	NPC471155
Remote Similarity	0.5864	NPC470786

Drug Structure

NPD6632 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 0.9554 -6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -7.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -4.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -3.2024 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 -2.8147 -4.2024 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 2.9727 -1.6287 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 1.9499 -6.1952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1701 -3.4546 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 -1.9487 -4.7024 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 1.4945 -0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1756 -3.5591 0.0000 C 0 0 1 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 2.3566 -5.2817 0.0000 C 0 0 0 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 1.5878 -2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -5.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -7.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -4.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -5.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -2.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -6.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -5.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 6 0 0 0 21 31 1 0 0 0 0 22 26 1 6 0 0 0 22 30 1 0 0 0 0 23 32 2 0 0 0 0 24 30 2 3 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005392
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24737642
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.23
ALogP	-1.7646
MLogP	3.33
XLogP	4.656
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	123.13
RO5 Violation	0