NPASS drugs

Drug Information

Drug ID:	NPD7692
Drug Name:	S-2150
Molecular Formula:	C32H36ClN3O5S
Canonical SMILES:	COc1ccc(cc1)[C@@H]1Sc2cc(Cl)ccc2N(C(=O)[C@@H]1OC(=O)C)CCCN1CCN(CC1)c1ccccc1OC
Standard InCHI:	InChI=1S/C32H36ClN3O5S/c1-22(37)41-30-31(23-9-12-25(39-2)13-10-23)42-29-21-24(33)11-14-27(29)36(32(30)38)16-6-15-34-17-19-35(20-18-34)26-7-4-5-8-28(26)40-3/h4-5,7-14,21,30-31H,6,15-20H2,1-3H3/t30-,31+/m1/s1
Standard InCHIKey:	KGWIADSYOGHOLK-JSOSNVBQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7692

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	286
0.1-0.2	1941
0.2-0.3	9004
0.3-0.4	4627
0.4-0.5	13132
0.5-0.6	1835
0.6-0.7	65
0.7-0.8	0
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
Remote Similarity	0.6533	NPC189908
Remote Similarity	0.6455	NPC477526
Remote Similarity	0.6352	NPC251036
Remote Similarity	0.6332	NPC473422
Remote Similarity	0.6329	NPC475609
Remote Similarity	0.6318	NPC329731
Remote Similarity	0.6316	NPC311357
Remote Similarity	0.6298	NPC301163
Remote Similarity	0.6287	NPC77777
Remote Similarity	0.6284	NPC314659
Remote Similarity	0.6278	NPC473004
Remote Similarity	0.6244	NPC4910
Remote Similarity	0.6239	NPC197335
Remote Similarity	0.6228	NPC67904
Remote Similarity	0.6226	NPC473502
Remote Similarity	0.6223	NPC475350
Remote Similarity	0.6223	NPC14877
Remote Similarity	0.6223	NPC145178
Remote Similarity	0.622	NPC323198
Remote Similarity	0.6186	NPC73280
Remote Similarity	0.6186	NPC473006
Remote Similarity	0.6182	NPC302235
Remote Similarity	0.6178	NPC471825
Remote Similarity	0.6174	NPC473005
Remote Similarity	0.617	NPC471532
Remote Similarity	0.6168	NPC196091
Remote Similarity	0.6154	NPC473007
Remote Similarity	0.615	NPC184933
Remote Similarity	0.615	NPC230313
Remote Similarity	0.615	NPC59827
Remote Similarity	0.6147	NPC207971
Remote Similarity	0.6127	NPC9373
Remote Similarity	0.6126	NPC87391
Remote Similarity	0.6125	NPC288110
Remote Similarity	0.6121	NPC268077
Remote Similarity	0.6116	NPC473008
Remote Similarity	0.6099	NPC21425
Remote Similarity	0.6089	NPC473378
Remote Similarity	0.6089	NPC473407
Remote Similarity	0.6087	NPC138830
Remote Similarity	0.6085	NPC133470
Remote Similarity	0.6085	NPC289776
Remote Similarity	0.6085	NPC191863
Remote Similarity	0.6081	NPC315542
Remote Similarity	0.6078	NPC473460
Remote Similarity	0.6076	NPC127996
Remote Similarity	0.607	NPC477527
Remote Similarity	0.6058	NPC222046
Remote Similarity	0.6054	NPC262725
Remote Similarity	0.6043	NPC5374
Remote Similarity	0.6036	NPC294951
Remote Similarity	0.6032	NPC223242
Remote Similarity	0.6027	NPC232872
Remote Similarity	0.6026	NPC314948
Remote Similarity	0.6019	NPC151030
Remote Similarity	0.6019	NPC269383
Remote Similarity	0.6016	NPC471513
Remote Similarity	0.6009	NPC198401
Remote Similarity	0.6009	NPC279871
Remote Similarity	0.6009	NPC159767
Remote Similarity	0.6009	NPC243626
Remote Similarity	0.6009	NPC155506
Remote Similarity	0.6	NPC471531
Remote Similarity	0.6	NPC475421
Remote Similarity	0.6	NPC100863
Remote Similarity	0.5984	NPC139373
Remote Similarity	0.5983	NPC108847
Remote Similarity	0.5983	NPC257511
Remote Similarity	0.598	NPC266425
Remote Similarity	0.5973	NPC163961
Remote Similarity	0.5973	NPC166169
Remote Similarity	0.5973	NPC473569
Remote Similarity	0.5973	NPC473305
Remote Similarity	0.5965	NPC328763
Remote Similarity	0.5964	NPC469829
Remote Similarity	0.5958	NPC189661
Remote Similarity	0.5957	NPC246140
Remote Similarity	0.5957	NPC478049
Remote Similarity	0.5957	NPC195787
Remote Similarity	0.5953	NPC254700
Remote Similarity	0.5952	NPC131977
Remote Similarity	0.5951	NPC473458
Remote Similarity	0.595	NPC197141
Remote Similarity	0.5949	NPC477160
Remote Similarity	0.5949	NPC471561
Remote Similarity	0.5941	NPC476475
Remote Similarity	0.5941	NPC159815
Remote Similarity	0.5938	NPC228206
Remote Similarity	0.5936	NPC160113
Remote Similarity	0.5936	NPC476220
Remote Similarity	0.5934	NPC234772
Remote Similarity	0.5931	NPC71124
Remote Similarity	0.5928	NPC194671
Remote Similarity	0.5928	NPC269750
Remote Similarity	0.5919	NPC470903
Remote Similarity	0.5919	NPC470112
Remote Similarity	0.5919	NPC220961
Remote Similarity	0.5919	NPC167763
Remote Similarity	0.5917	NPC230611
Remote Similarity	0.5917	NPC471648
Remote Similarity	0.5911	NPC149571
Remote Similarity	0.5909	NPC473432
Remote Similarity	0.5907	NPC330683
Remote Similarity	0.5907	NPC472923
Remote Similarity	0.5907	NPC329567
Remote Similarity	0.5906	NPC471614
Remote Similarity	0.5906	NPC469450
Remote Similarity	0.5904	NPC477397
Remote Similarity	0.5902	NPC274268
Remote Similarity	0.5902	NPC168750
Remote Similarity	0.59	NPC326333
Remote Similarity	0.5893	NPC471048
Remote Similarity	0.5893	NPC471050
Remote Similarity	0.5893	NPC471049
Remote Similarity	0.5891	NPC307682
Remote Similarity	0.589	NPC49315
Remote Similarity	0.5888	NPC93653
Remote Similarity	0.5887	NPC248903
Remote Similarity	0.5885	NPC316110
Remote Similarity	0.5885	NPC313587
Remote Similarity	0.5885	NPC315893
Remote Similarity	0.588	NPC299582
Remote Similarity	0.5878	NPC46259
Remote Similarity	0.5869	NPC319320
Remote Similarity	0.5869	NPC287757
Remote Similarity	0.5867	NPC299806
Remote Similarity	0.5866	NPC301501
Remote Similarity	0.5865	NPC219350
Remote Similarity	0.5865	NPC194699
Remote Similarity	0.5864	NPC473402
Remote Similarity	0.5864	NPC164608
Remote Similarity	0.5862	NPC323662
Remote Similarity	0.5859	NPC469452
Remote Similarity	0.5859	NPC469451
Remote Similarity	0.5856	NPC474815
Remote Similarity	0.5854	NPC148124
Remote Similarity	0.5854	NPC478141
Remote Similarity	0.5851	NPC326027
Remote Similarity	0.5851	NPC471741
Remote Similarity	0.585	NPC154922
Remote Similarity	0.5847	NPC26928
Remote Similarity	0.5844	NPC473371
Remote Similarity	0.5843	NPC476258
Remote Similarity	0.5843	NPC304837
Remote Similarity	0.5837	NPC128115
Remote Similarity	0.5837	NPC478007
Remote Similarity	0.5833	NPC277306
Remote Similarity	0.5833	NPC469442
Remote Similarity	0.583	NPC271958
Remote Similarity	0.583	NPC45112
Remote Similarity	0.583	NPC134413
Remote Similarity	0.583	NPC263507
Remote Similarity	0.583	NPC85613
Remote Similarity	0.5826	NPC254957
Remote Similarity	0.5825	NPC308197
Remote Similarity	0.5823	NPC186351
Remote Similarity	0.5823	NPC477161
Remote Similarity	0.5822	NPC56635
Remote Similarity	0.5818	NPC137627
Remote Similarity	0.5818	NPC306804
Remote Similarity	0.5817	NPC105717
Remote Similarity	0.5814	NPC329932
Remote Similarity	0.5813	NPC99724
Remote Similarity	0.5809	NPC10732
Remote Similarity	0.5808	NPC22476
Remote Similarity	0.5806	NPC122886
Remote Similarity	0.5804	NPC472163
Remote Similarity	0.5804	NPC288305
Remote Similarity	0.5798	NPC308943
Remote Similarity	0.5798	NPC477395
Remote Similarity	0.5794	NPC23080
Remote Similarity	0.5794	NPC193906
Remote Similarity	0.5794	NPC112937
Remote Similarity	0.5792	NPC158277
Remote Similarity	0.5789	NPC132771
Remote Similarity	0.5789	NPC478008
Remote Similarity	0.5787	NPC136453
Remote Similarity	0.5787	NPC291173
Remote Similarity	0.5787	NPC470586
Remote Similarity	0.5785	NPC45037
Remote Similarity	0.5785	NPC25539
Remote Similarity	0.5783	NPC204970
Remote Similarity	0.5783	NPC476436
Remote Similarity	0.578	NPC294516
Remote Similarity	0.578	NPC107938
Remote Similarity	0.578	NPC314861
Remote Similarity	0.5778	NPC471526
Remote Similarity	0.5778	NPC469831
Remote Similarity	0.5776	NPC149962
Remote Similarity	0.5773	NPC471604
Remote Similarity	0.5772	NPC10653
Remote Similarity	0.5772	NPC318525
Remote Similarity	0.5769	NPC247298
Remote Similarity	0.5765	NPC255253
Remote Similarity	0.5764	NPC474059
Remote Similarity	0.5764	NPC237579
Remote Similarity	0.5764	NPC174122
Remote Similarity	0.5764	NPC64140
Remote Similarity	0.5764	NPC138365
Remote Similarity	0.5762	NPC324081

Drug Structure

NPD7692 OpenBabel08211712032D 42 46 0 0 1 0 0 0 0 0999 V2000 -1.1923 2.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.2920 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 0.8660 0.5000 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 2.5981 -2.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 -0.8865 0.0000 C 0 0 0 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 0.0747 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 0.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1472 -0.6623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8262 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -3.9220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -2.8474 2.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -1.5283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 26 2 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 23 2 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 34 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 37 2 0 0 0 0 22 41 1 0 0 0 0 24 33 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 29 2 0 0 0 0 27 36 1 0 0 0 0 28 40 1 0 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 41 1 1 0 0 0 31 23 1 1 0 0 0 31 42 1 0 0 0 0 32 36 1 0 0 0 0 32 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003829
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	609.21
ALogP	0.1158
MLogP	3.88
XLogP	5.625
HDA	6
HBD	0
Rotatable Bonds	14
TPSA	96.85
RO5 Violation	1