NPASS drugs

Drug Information

Drug ID:	NPD7977
Drug Name:
Molecular Formula:	C35H55N5O6S2
Canonical SMILES:	CC(C[C@@H]([C@@H]([C@@H](N=C([C@H](Cc1cscn1)N=C([C@@H](CS(=O)(=O)N1CCN(CC1)C)Cc1ccccc1)O)O)CC1CCCCC1)O)O)C
Standard InCHI:	InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
Standard InCHIKey:	YFDSDRDMDDGDFC-HOQQKOLYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7977

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	198
0.1-0.2	1240
0.2-0.3	8285
0.3-0.4	15515
0.4-0.5	3927
0.5-0.6	1647
0.6-0.7	62
0.7-0.8	16
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	0.7598	NPC476103
Intermediate Similarity	0.7514	NPC161143
Intermediate Similarity	0.7486	NPC161242
Intermediate Similarity	0.7444	NPC24990
Intermediate Similarity	0.7396	NPC106235
Intermediate Similarity	0.7396	NPC239660
Intermediate Similarity	0.7391	NPC476080
Intermediate Similarity	0.7391	NPC475534
Intermediate Similarity	0.7368	NPC329961
Intermediate Similarity	0.7312	NPC263485
Intermediate Similarity	0.7312	NPC229160
Intermediate Similarity	0.7312	NPC25316
Intermediate Similarity	0.7277	NPC122427
Intermediate Similarity	0.7258	NPC475330
Intermediate Similarity	0.7219	NPC174652
Intermediate Similarity	0.7202	NPC165538
Remote Similarity	0.6891	NPC96016
Remote Similarity	0.6827	NPC251036
Remote Similarity	0.6763	NPC475350
Remote Similarity	0.6763	NPC14877
Remote Similarity	0.6763	NPC145178
Remote Similarity	0.6738	NPC475920
Remote Similarity	0.6718	NPC49051
Remote Similarity	0.6602	NPC75498
Remote Similarity	0.6546	NPC133261
Remote Similarity	0.6542	NPC79386
Remote Similarity	0.6432	NPC110602
Remote Similarity	0.6432	NPC75726
Remote Similarity	0.6432	NPC31385
Remote Similarity	0.6384	NPC475196
Remote Similarity	0.6368	NPC476446
Remote Similarity	0.6368	NPC78375
Remote Similarity	0.6368	NPC469813
Remote Similarity	0.6364	NPC163055
Remote Similarity	0.6359	NPC472122
Remote Similarity	0.6359	NPC24594
Remote Similarity	0.6339	NPC469858
Remote Similarity	0.6333	NPC257511
Remote Similarity	0.633	NPC315252
Remote Similarity	0.6327	NPC326575
Remote Similarity	0.6274	NPC323927
Remote Similarity	0.6263	NPC472105
Remote Similarity	0.6263	NPC187827
Remote Similarity	0.6244	NPC248454
Remote Similarity	0.6237	NPC286551
Remote Similarity	0.6225	NPC473763
Remote Similarity	0.6225	NPC117244
Remote Similarity	0.6224	NPC469938
Remote Similarity	0.6219	NPC62510
Remote Similarity	0.62	NPC472110
Remote Similarity	0.62	NPC472109
Remote Similarity	0.6181	NPC15840
Remote Similarity	0.6142	NPC189812
Remote Similarity	0.6142	NPC329688
Remote Similarity	0.612	NPC322878
Remote Similarity	0.6119	NPC472108
Remote Similarity	0.6119	NPC139291
Remote Similarity	0.6111	NPC203754
Remote Similarity	0.6111	NPC150048
Remote Similarity	0.6098	NPC95783
Remote Similarity	0.6091	NPC314603
Remote Similarity	0.6091	NPC472123
Remote Similarity	0.608	NPC300315
Remote Similarity	0.6078	NPC472323
Remote Similarity	0.6054	NPC319751
Remote Similarity	0.6051	NPC160105
Remote Similarity	0.6038	NPC475506
Remote Similarity	0.6031	NPC40779
Remote Similarity	0.6031	NPC474217
Remote Similarity	0.6024	NPC313966
Remote Similarity	0.6024	NPC314254
Remote Similarity	0.6022	NPC105717
Remote Similarity	0.602	NPC249662
Remote Similarity	0.602	NPC317430
Remote Similarity	0.6019	NPC314957
Remote Similarity	0.6012	NPC46427
Remote Similarity	0.6009	NPC155143
Remote Similarity	0.6	NPC63279
Remote Similarity	0.5991	NPC281049
Remote Similarity	0.5991	NPC149014
Remote Similarity	0.5989	NPC473398
Remote Similarity	0.5979	NPC71079
Remote Similarity	0.5974	NPC297642
Remote Similarity	0.5972	NPC473640
Remote Similarity	0.5961	NPC19679
Remote Similarity	0.5957	NPC119481
Remote Similarity	0.5956	NPC253987
Remote Similarity	0.5954	NPC252878
Remote Similarity	0.5949	NPC311276
Remote Similarity	0.5946	NPC173344
Remote Similarity	0.5943	NPC100321
Remote Similarity	0.5941	NPC300688
Remote Similarity	0.5939	NPC97078
Remote Similarity	0.5939	NPC101980
Remote Similarity	0.5939	NPC470146
Remote Similarity	0.5939	NPC201700
Remote Similarity	0.5935	NPC476874
Remote Similarity	0.5931	NPC472294
Remote Similarity	0.5928	NPC255229
Remote Similarity	0.5928	NPC81229
Remote Similarity	0.592	NPC151939
Remote Similarity	0.5914	NPC190329
Remote Similarity	0.5912	NPC474070
Remote Similarity	0.5911	NPC216221
Remote Similarity	0.5911	NPC233936
Remote Similarity	0.5907	NPC143325
Remote Similarity	0.5907	NPC129721
Remote Similarity	0.5907	NPC469762
Remote Similarity	0.5905	NPC294693
Remote Similarity	0.5903	NPC19170
Remote Similarity	0.59	NPC326407
Remote Similarity	0.59	NPC317725
Remote Similarity	0.59	NPC472586
Remote Similarity	0.59	NPC317362
Remote Similarity	0.59	NPC318930
Remote Similarity	0.5897	NPC471052
Remote Similarity	0.5897	NPC471053
Remote Similarity	0.5897	NPC471051
Remote Similarity	0.5896	NPC265576
Remote Similarity	0.5896	NPC149708
Remote Similarity	0.5888	NPC474561
Remote Similarity	0.5888	NPC49954
Remote Similarity	0.5888	NPC278366
Remote Similarity	0.5888	NPC127730
Remote Similarity	0.5882	NPC472104
Remote Similarity	0.588	NPC478028
Remote Similarity	0.5879	NPC158129
Remote Similarity	0.5876	NPC475604
Remote Similarity	0.5874	NPC94752
Remote Similarity	0.5874	NPC474707
Remote Similarity	0.5872	NPC475024
Remote Similarity	0.5867	NPC77022
Remote Similarity	0.586	NPC182507
Remote Similarity	0.586	NPC471680
Remote Similarity	0.586	NPC193761
Remote Similarity	0.5859	NPC63751
Remote Similarity	0.5857	NPC474177
Remote Similarity	0.5855	NPC469785
Remote Similarity	0.5854	NPC470003
Remote Similarity	0.5852	NPC476492
Remote Similarity	0.5845	NPC469589
Remote Similarity	0.5845	NPC223791
Remote Similarity	0.5845	NPC107077
Remote Similarity	0.5845	NPC162860
Remote Similarity	0.5842	NPC68354
Remote Similarity	0.5841	NPC470497
Remote Similarity	0.5838	NPC85918
Remote Similarity	0.5838	NPC476990
Remote Similarity	0.5837	NPC75634
Remote Similarity	0.5837	NPC243716
Remote Similarity	0.5833	NPC113626
Remote Similarity	0.583	NPC478029
Remote Similarity	0.5828	NPC88267
Remote Similarity	0.5828	NPC224610
Remote Similarity	0.5828	NPC194390
Remote Similarity	0.5828	NPC113326
Remote Similarity	0.5826	NPC297862
Remote Similarity	0.5825	NPC79062
Remote Similarity	0.5825	NPC472107
Remote Similarity	0.5822	NPC102008
Remote Similarity	0.582	NPC283783
Remote Similarity	0.5818	NPC475422
Remote Similarity	0.5817	NPC213629
Remote Similarity	0.5817	NPC173028
Remote Similarity	0.5817	NPC65215
Remote Similarity	0.5813	NPC472443
Remote Similarity	0.5813	NPC270009
Remote Similarity	0.5812	NPC122590
Remote Similarity	0.5808	NPC54988
Remote Similarity	0.5805	NPC472444
Remote Similarity	0.5805	NPC202521
Remote Similarity	0.5804	NPC238945
Remote Similarity	0.5803	NPC75540
Remote Similarity	0.5803	NPC211572
Remote Similarity	0.5803	NPC70922
Remote Similarity	0.5803	NPC80597
Remote Similarity	0.5803	NPC212376
Remote Similarity	0.5801	NPC287401
Remote Similarity	0.5801	NPC324611
Remote Similarity	0.5799	NPC87755
Remote Similarity	0.5795	NPC471527
Remote Similarity	0.5795	NPC475568
Remote Similarity	0.5792	NPC320968
Remote Similarity	0.5792	NPC121903
Remote Similarity	0.5789	NPC469501
Remote Similarity	0.5789	NPC64216
Remote Similarity	0.5789	NPC469470
Remote Similarity	0.5784	NPC243162
Remote Similarity	0.578	NPC475288
Remote Similarity	0.5777	NPC258480
Remote Similarity	0.5777	NPC472119
Remote Similarity	0.5775	NPC272483
Remote Similarity	0.5775	NPC229332
Remote Similarity	0.5773	NPC478158
Remote Similarity	0.5771	NPC477976
Remote Similarity	0.5769	NPC204565
Remote Similarity	0.5767	NPC472100
Remote Similarity	0.5764	NPC59269
Remote Similarity	0.5761	NPC89489
Remote Similarity	0.5759	NPC474102

Drug Structure

NPD7977 OpenBabel08211712032D 52 55 0 0 1 0 0 0 0 0999 V2000 7.6550 5.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2528 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4022 0.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8045 2.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9539 2.4554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7011 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -0.8215 0.0000 S 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 8.5056 2.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 3.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -0.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 39 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 40 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 36 2 0 0 0 0 24 47 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 29 36 1 0 0 0 0 30 20 1 6 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 31 21 1 6 0 0 0 31 35 1 0 0 0 0 31 38 1 0 0 0 0 32 18 1 6 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 1 0 0 0 34 38 2 3 0 0 0 34 43 1 0 0 0 0 35 37 2 3 0 0 0 35 44 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 48 2 0 0 0 0 46 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009742
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086652
ChEBI
CAS Number

Drug Properties

Molecular Weight	705.36
ALogP	-0.8193
MLogP	3.88
XLogP	6.994
HDA	11
HBD	4
Rotatable Bonds	24
TPSA	195.77
RO5 Violation	3