NPASS drugs

Drug Information

Drug ID:	NPD6611
Drug Name:
Molecular Formula:	C26H31N5O3S
Canonical SMILES:	NN=C(c1ccc(cc1)CC(C(=O)N(C1CCCC1)C)NS(=O)(=O)c1ccc2c(c1)cccc2)N
Standard InCHI:	InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)
Standard InCHIKey:	ZPDICRPCOSQEDS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6611

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	271
0.1-0.2	1737
0.2-0.3	9563
0.3-0.4	14340
0.4-0.5	4243
0.5-0.6	707
0.6-0.7	26
0.7-0.8	3
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	0.7019	NPC313850
Intermediate Similarity	0.7013	NPC32858
Intermediate Similarity	0.7013	NPC194857
Remote Similarity	0.6644	NPC476440
Remote Similarity	0.662	NPC473418
Remote Similarity	0.6519	NPC126458
Remote Similarity	0.6497	NPC111428
Remote Similarity	0.6392	NPC473322
Remote Similarity	0.6382	NPC220698
Remote Similarity	0.6364	NPC71684
Remote Similarity	0.6312	NPC255447
Remote Similarity	0.6306	NPC79698
Remote Similarity	0.6291	NPC473573
Remote Similarity	0.628	NPC132636
Remote Similarity	0.6209	NPC470545
Remote Similarity	0.6173	NPC473962
Remote Similarity	0.6169	NPC470546
Remote Similarity	0.6144	NPC470544
Remote Similarity	0.6139	NPC222466
Remote Similarity	0.6133	NPC181390
Remote Similarity	0.6122	NPC473498
Remote Similarity	0.6122	NPC45033
Remote Similarity	0.6101	NPC101719
Remote Similarity	0.609	NPC200964
Remote Similarity	0.6049	NPC200589
Remote Similarity	0.6045	NPC469897
Remote Similarity	0.6039	NPC14672
Remote Similarity	0.6039	NPC285926
Remote Similarity	0.6039	NPC315276
Remote Similarity	0.5955	NPC222029
Remote Similarity	0.5954	NPC254798
Remote Similarity	0.5943	NPC286551
Remote Similarity	0.5922	NPC276085
Remote Similarity	0.5922	NPC473003
Remote Similarity	0.5909	NPC246904
Remote Similarity	0.5909	NPC33742
Remote Similarity	0.5882	NPC468984
Remote Similarity	0.5874	NPC329430
Remote Similarity	0.5866	NPC104345
Remote Similarity	0.5864	NPC477937
Remote Similarity	0.5855	NPC319579
Remote Similarity	0.5844	NPC35850
Remote Similarity	0.5844	NPC276949
Remote Similarity	0.5842	NPC470205
Remote Similarity	0.5839	NPC22746
Remote Similarity	0.5838	NPC311658
Remote Similarity	0.5833	NPC317400
Remote Similarity	0.5833	NPC239357
Remote Similarity	0.5824	NPC223207
Remote Similarity	0.5819	NPC473002
Remote Similarity	0.5814	NPC471680
Remote Similarity	0.5806	NPC242269
Remote Similarity	0.5806	NPC161861
Remote Similarity	0.5792	NPC304074
Remote Similarity	0.5792	NPC290755
Remote Similarity	0.5792	NPC471771
Remote Similarity	0.5789	NPC161069
Remote Similarity	0.5787	NPC469903
Remote Similarity	0.5786	NPC302169
Remote Similarity	0.5786	NPC27833
Remote Similarity	0.5783	NPC246913
Remote Similarity	0.5776	NPC474082
Remote Similarity	0.5776	NPC6975
Remote Similarity	0.5776	NPC175726
Remote Similarity	0.5775	NPC470926
Remote Similarity	0.5767	NPC136453
Remote Similarity	0.5763	NPC66936
Remote Similarity	0.5762	NPC55529
Remote Similarity	0.5758	NPC300315
Remote Similarity	0.5743	NPC239854
Remote Similarity	0.5733	NPC167336
Remote Similarity	0.5732	NPC152850
Remote Similarity	0.5732	NPC71933
Remote Similarity	0.5732	NPC239990
Remote Similarity	0.5732	NPC105114
Remote Similarity	0.5732	NPC89923
Remote Similarity	0.573	NPC469904
Remote Similarity	0.5723	NPC322878
Remote Similarity	0.5722	NPC84317
Remote Similarity	0.5714	NPC474473
Remote Similarity	0.5714	NPC105717
Remote Similarity	0.5706	NPC233702
Remote Similarity	0.5699	NPC133003
Remote Similarity	0.5697	NPC328590
Remote Similarity	0.5694	NPC71140
Remote Similarity	0.5677	NPC474584
Remote Similarity	0.5676	NPC328649
Remote Similarity	0.5674	NPC122590
Remote Similarity	0.5673	NPC153007
Remote Similarity	0.5667	NPC275467
Remote Similarity	0.5659	NPC469902
Remote Similarity	0.5659	NPC469243
Remote Similarity	0.5657	NPC138775
Remote Similarity	0.5655	NPC256452
Remote Similarity	0.5652	NPC273830
Remote Similarity	0.5652	NPC202521
Remote Similarity	0.5652	NPC189116
Remote Similarity	0.5641	NPC476048
Remote Similarity	0.5632	NPC209509
Remote Similarity	0.5629	NPC157311
Remote Similarity	0.5629	NPC474695
Remote Similarity	0.5628	NPC73655
Remote Similarity	0.5625	NPC473661
Remote Similarity	0.5621	NPC248283
Remote Similarity	0.5621	NPC141050
Remote Similarity	0.5614	NPC89489
Remote Similarity	0.5611	NPC295021
Remote Similarity	0.5608	NPC165285
Remote Similarity	0.5607	NPC2823
Remote Similarity	0.5602	NPC11126
Remote Similarity	0.56	NPC262077
Remote Similarity	0.56	NPC314114

Drug Structure

NPD6611 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 4.5878 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 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 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 -1.5000 -0.8660 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 -3.0000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 19 2 0 0 0 0 7 21 2 0 0 0 0 8 22 1 0 0 0 0 9 22 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 20 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 3 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 30 35 1 0 0 0 0 30 40 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000863
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603774
ChEBI
CAS Number

Drug Properties

Molecular Weight	493.21
ALogP	-3.8382
MLogP	3.33
XLogP	5.597
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	139.26
RO5 Violation	1