NPASS drugs

Drug Information

Drug ID:	NPD7938
Drug Name:	saperconazole
Molecular Formula:	C35H38F2N8O4
Canonical SMILES:	CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(O1)(Cn1cncn1)c1ccc(cc1F)F)C
Standard InCHI:	InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
Standard InCHIKey:	HUADITLKOCMHSB-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7938

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	432
0.1-0.2	2587
0.2-0.3	10022
0.3-0.4	7091
0.4-0.5	8974
0.5-0.6	1751
0.6-0.7	31
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9087	NPC228206
Intermediate Similarity	0.7617	NPC471614
Remote Similarity	0.6667	NPC242923
Remote Similarity	0.6614	NPC477806
Remote Similarity	0.6614	NPC477796
Remote Similarity	0.6614	NPC477795
Remote Similarity	0.6614	NPC477805
Remote Similarity	0.6611	NPC308906
Remote Similarity	0.6545	NPC160666
Remote Similarity	0.6458	NPC12100
Remote Similarity	0.6452	NPC85482
Remote Similarity	0.6445	NPC315257
Remote Similarity	0.6395	NPC311357
Remote Similarity	0.6304	NPC280638
Remote Similarity	0.6269	NPC56271
Remote Similarity	0.622	NPC285343
Remote Similarity	0.622	NPC17305
Remote Similarity	0.6202	NPC472434
Remote Similarity	0.6175	NPC315498
Remote Similarity	0.6175	NPC230942
Remote Similarity	0.6163	NPC467439
Remote Similarity	0.6135	NPC315822
Remote Similarity	0.6128	NPC478006
Remote Similarity	0.6102	NPC220852
Remote Similarity	0.6094	NPC28945
Remote Similarity	0.6089	NPC478009
Remote Similarity	0.6089	NPC478010
Remote Similarity	0.6079	NPC469831
Remote Similarity	0.6073	NPC250178
Remote Similarity	0.6067	NPC472436
Remote Similarity	0.6038	NPC314882
Remote Similarity	0.6032	NPC186351
Remote Similarity	0.6	NPC473006
Remote Similarity	0.5993	NPC315467
Remote Similarity	0.5984	NPC115595
Remote Similarity	0.5983	NPC52801
Remote Similarity	0.5973	NPC254700
Remote Similarity	0.5973	NPC70172
Remote Similarity	0.5958	NPC473460
Remote Similarity	0.5957	NPC198401
Remote Similarity	0.5955	NPC472435
Remote Similarity	0.5944	NPC136924
Remote Similarity	0.5943	NPC290689
Remote Similarity	0.5936	NPC46970
Remote Similarity	0.5915	NPC302001
Remote Similarity	0.5914	NPC180504
Remote Similarity	0.5914	NPC141053
Remote Similarity	0.5913	NPC469829
Remote Similarity	0.5909	NPC472111
Remote Similarity	0.5906	NPC248903
Remote Similarity	0.5906	NPC323244
Remote Similarity	0.5906	NPC187145
Remote Similarity	0.5902	NPC469589
Remote Similarity	0.59	NPC99891
Remote Similarity	0.5896	NPC46259
Remote Similarity	0.5893	NPC472789
Remote Similarity	0.5889	NPC150447
Remote Similarity	0.5885	NPC135549
Remote Similarity	0.5885	NPC313189
Remote Similarity	0.588	NPC313804
Remote Similarity	0.588	NPC315804
Remote Similarity	0.5873	NPC148124
Remote Similarity	0.5872	NPC79213
Remote Similarity	0.5869	NPC247298
Remote Similarity	0.5866	NPC26928
Remote Similarity	0.5863	NPC478011
Remote Similarity	0.5863	NPC478012
Remote Similarity	0.5861	NPC287208
Remote Similarity	0.5852	NPC287588
Remote Similarity	0.5851	NPC473005
Remote Similarity	0.5849	NPC472068
Remote Similarity	0.5845	NPC477633
Remote Similarity	0.5842	NPC314176
Remote Similarity	0.5839	NPC314056
Remote Similarity	0.5837	NPC476999
Remote Similarity	0.5837	NPC471561
Remote Similarity	0.5837	NPC469830
Remote Similarity	0.5833	NPC477019
Remote Similarity	0.5833	NPC127178
Remote Similarity	0.5833	NPC138830
Remote Similarity	0.5833	NPC99724
Remote Similarity	0.583	NPC160113
Remote Similarity	0.583	NPC202768
Remote Similarity	0.583	NPC472098
Remote Similarity	0.583	NPC96405
Remote Similarity	0.583	NPC296482
Remote Similarity	0.583	NPC476220
Remote Similarity	0.583	NPC171409
Remote Similarity	0.583	NPC24954
Remote Similarity	0.583	NPC53069
Remote Similarity	0.5824	NPC30540
Remote Similarity	0.5823	NPC288349
Remote Similarity	0.582	NPC314954
Remote Similarity	0.5817	NPC108826
Remote Similarity	0.5817	NPC288110
Remote Similarity	0.5814	NPC245974
Remote Similarity	0.5814	NPC328924
Remote Similarity	0.5806	NPC271215
Remote Similarity	0.5806	NPC149471
Remote Similarity	0.5805	NPC473716
Remote Similarity	0.5805	NPC475597
Remote Similarity	0.5802	NPC118832
Remote Similarity	0.5802	NPC470484
Remote Similarity	0.5802	NPC329708
Remote Similarity	0.5802	NPC473422
Remote Similarity	0.5802	NPC264166
Remote Similarity	0.5802	NPC274291
Remote Similarity	0.5802	NPC165349
Remote Similarity	0.5802	NPC47059
Remote Similarity	0.5798	NPC470787
Remote Similarity	0.5798	NPC472539
Remote Similarity	0.5798	NPC472540
Remote Similarity	0.5796	NPC476465
Remote Similarity	0.5796	NPC82548
Remote Similarity	0.5796	NPC285192
Remote Similarity	0.5795	NPC75179
Remote Similarity	0.5789	NPC82541
Remote Similarity	0.5779	NPC261388
Remote Similarity	0.5778	NPC303374
Remote Similarity	0.5776	NPC478013
Remote Similarity	0.5776	NPC179704
Remote Similarity	0.5774	NPC472541
Remote Similarity	0.5774	NPC267928
Remote Similarity	0.5774	NPC472542
Remote Similarity	0.5773	NPC292003
Remote Similarity	0.5769	NPC21425
Remote Similarity	0.5766	NPC471603
Remote Similarity	0.5765	NPC35761
Remote Similarity	0.5761	NPC475774
Remote Similarity	0.576	NPC62995
Remote Similarity	0.576	NPC234772
Remote Similarity	0.5759	NPC237978
Remote Similarity	0.5754	NPC46451
Remote Similarity	0.5753	NPC469554
Remote Similarity	0.5751	NPC249405
Remote Similarity	0.5749	NPC188420
Remote Similarity	0.5746	NPC472067
Remote Similarity	0.5746	NPC472066
Remote Similarity	0.5746	NPC472031
Remote Similarity	0.5745	NPC477186
Remote Similarity	0.5741	NPC304837
Remote Similarity	0.5741	NPC476258
Remote Similarity	0.5738	NPC204970
Remote Similarity	0.5737	NPC15384
Remote Similarity	0.5737	NPC244425
Remote Similarity	0.5737	NPC471197
Remote Similarity	0.5736	NPC316756
Remote Similarity	0.5732	NPC149962
Remote Similarity	0.5732	NPC162653
Remote Similarity	0.5727	NPC471648
Remote Similarity	0.5726	NPC5374
Remote Similarity	0.5725	NPC130570
Remote Similarity	0.572	NPC312531
Remote Similarity	0.572	NPC157931
Remote Similarity	0.572	NPC174629
Remote Similarity	0.572	NPC473569
Remote Similarity	0.5714	NPC100079
Remote Similarity	0.5714	NPC472923
Remote Similarity	0.5714	NPC23614
Remote Similarity	0.5714	NPC471198
Remote Similarity	0.5709	NPC168250
Remote Similarity	0.5708	NPC314948
Remote Similarity	0.5708	NPC144314
Remote Similarity	0.5708	NPC472191
Remote Similarity	0.5703	NPC159815
Remote Similarity	0.5703	NPC251160
Remote Similarity	0.5702	NPC242728
Remote Similarity	0.5702	NPC234197
Remote Similarity	0.5702	NPC25897
Remote Similarity	0.5698	NPC171393
Remote Similarity	0.5698	NPC295452
Remote Similarity	0.5697	NPC207971
Remote Similarity	0.5696	NPC473378
Remote Similarity	0.5696	NPC473407
Remote Similarity	0.5692	NPC219397
Remote Similarity	0.5685	NPC50548
Remote Similarity	0.5684	NPC299990
Remote Similarity	0.5684	NPC315542
Remote Similarity	0.5684	NPC73492
Remote Similarity	0.5681	NPC189724
Remote Similarity	0.5681	NPC83289
Remote Similarity	0.5681	NPC212850
Remote Similarity	0.568	NPC316181
Remote Similarity	0.568	NPC469592
Remote Similarity	0.568	NPC471080
Remote Similarity	0.568	NPC74562
Remote Similarity	0.568	NPC151781
Remote Similarity	0.5679	NPC295676
Remote Similarity	0.5676	NPC76079
Remote Similarity	0.5673	NPC268077
Remote Similarity	0.5672	NPC473004
Remote Similarity	0.5672	NPC195268
Remote Similarity	0.5672	NPC133140
Remote Similarity	0.5671	NPC181905
Remote Similarity	0.567	NPC96584
Remote Similarity	0.567	NPC255800
Remote Similarity	0.5669	NPC128115
Remote Similarity	0.5665	NPC98197
Remote Similarity	0.5665	NPC184680
Remote Similarity	0.5663	NPC471532

Drug Structure

NPD7938 OpenBabel08211712032D 49 55 0 0 1 0 0 0 0 0999 V2000 1.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5406 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6270 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2451 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1090 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2999 -3.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7135 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9534 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9534 -1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -14.3496 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1090 -3.8364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -12.5225 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3315 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6090 -2.2976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -15.2631 -0.6706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.2270 -3.4731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3656 -0.2153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9045 0.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9045 -0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 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 -0.4612 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2429 -5.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6090 -2.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9180 -3.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 2 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 29 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 28 2 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 30 2 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 42 1 0 0 0 0 18 26 2 0 0 0 0 18 33 1 0 0 0 0 19 31 1 0 0 0 0 19 47 1 0 0 0 0 20 31 1 0 0 0 0 20 48 1 0 0 0 0 21 35 1 0 0 0 0 21 43 1 0 0 0 0 22 38 1 0 0 0 0 22 39 2 0 0 0 0 23 38 2 0 0 0 0 23 43 1 0 0 0 0 24 40 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 36 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 44 1 0 0 0 0 30 47 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 37 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 2 0 0 0 0 35 48 1 0 0 0 0 35 49 1 0 0 0 0 39 43 1 0 0 0 0 40 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	672.30
ALogP	-0.3102
MLogP	3.77
XLogP	5.901
HDA	11
HBD	0
Rotatable Bonds	15
TPSA	100.79
RO5 Violation	3