NPASS drugs

Drug Information

Drug ID:	NPD4273
Drug Name:	Suloctidil
Molecular Formula:	C20H35NOS
Canonical SMILES:	CCCCCCCCN[C@@H]([C@H](c1ccc(cc1)SC(C)C)O)C
Standard InCHI:	InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
Standard InCHIKey:	BFCDFTHTSVTWOG-YLJYHZDGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4273

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	91
0.1-0.2	795
0.2-0.3	4740
0.3-0.4	11426
0.4-0.5	11411
0.5-0.6	2180
0.6-0.7	226
0.7-0.8	16
0.8-0.85	5
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	0.8348	NPC150254
Intermediate Similarity	0.8348	NPC226778
Intermediate Similarity	0.8348	NPC147000
Intermediate Similarity	0.8348	NPC304761
Intermediate Similarity	0.8174	NPC327226
Intermediate Similarity	0.7931	NPC214200
Intermediate Similarity	0.7931	NPC228400
Intermediate Similarity	0.7913	NPC164514
Intermediate Similarity	0.7913	NPC108606
Intermediate Similarity	0.7913	NPC290515
Intermediate Similarity	0.7913	NPC226096
Intermediate Similarity	0.7913	NPC303611
Intermediate Similarity	0.7652	NPC20142
Intermediate Similarity	0.7652	NPC215351
Intermediate Similarity	0.7419	NPC24777
Intermediate Similarity	0.7344	NPC10286
Intermediate Similarity	0.7344	NPC213
Intermediate Similarity	0.728	NPC292758
Intermediate Similarity	0.728	NPC65855
Intermediate Similarity	0.7231	NPC137096
Intermediate Similarity	0.7077	NPC101139
Remote Similarity	0.696	NPC211551
Remote Similarity	0.6957	NPC322366
Remote Similarity	0.6875	NPC290566
Remote Similarity	0.6875	NPC145638
Remote Similarity	0.6861	NPC307020
Remote Similarity	0.6765	NPC86966
Remote Similarity	0.6741	NPC283760
Remote Similarity	0.6714	NPC236347
Remote Similarity	0.6714	NPC323775
Remote Similarity	0.6713	NPC208757
Remote Similarity	0.6691	NPC474479
Remote Similarity	0.6691	NPC112823
Remote Similarity	0.6691	NPC326232
Remote Similarity	0.6667	NPC40488
Remote Similarity	0.6643	NPC320242
Remote Similarity	0.6643	NPC136112
Remote Similarity	0.6643	NPC141739
Remote Similarity	0.6639	NPC58674
Remote Similarity	0.6638	NPC304538
Remote Similarity	0.6622	NPC168861
Remote Similarity	0.6614	NPC224610
Remote Similarity	0.6614	NPC194390
Remote Similarity	0.6614	NPC113326
Remote Similarity	0.6614	NPC88267
Remote Similarity	0.6609	NPC329319
Remote Similarity	0.6609	NPC103326
Remote Similarity	0.6609	NPC99394
Remote Similarity	0.6609	NPC87299
Remote Similarity	0.6562	NPC67043
Remote Similarity	0.656	NPC125732
Remote Similarity	0.6549	NPC469666
Remote Similarity	0.6541	NPC474544
Remote Similarity	0.6541	NPC1986
Remote Similarity	0.6535	NPC68055
Remote Similarity	0.6533	NPC471680
Remote Similarity	0.6522	NPC324702
Remote Similarity	0.6522	NPC117180
Remote Similarity	0.6515	NPC269340
Remote Similarity	0.6508	NPC289381
Remote Similarity	0.6508	NPC316797
Remote Similarity	0.6508	NPC155847
Remote Similarity	0.65	NPC285394
Remote Similarity	0.6486	NPC214988
Remote Similarity	0.6483	NPC247018
Remote Similarity	0.6483	NPC97870
Remote Similarity	0.6483	NPC307123
Remote Similarity	0.6475	NPC265521
Remote Similarity	0.6471	NPC211237
Remote Similarity	0.6471	NPC13470
Remote Similarity	0.6467	NPC204546
Remote Similarity	0.6444	NPC317254
Remote Similarity	0.6423	NPC85276
Remote Similarity	0.6408	NPC65310
Remote Similarity	0.64	NPC468984
Remote Similarity	0.6395	NPC151706
Remote Similarity	0.6395	NPC475598
Remote Similarity	0.6395	NPC118099
Remote Similarity	0.6395	NPC476102
Remote Similarity	0.6395	NPC90194
Remote Similarity	0.6395	NPC9687
Remote Similarity	0.6395	NPC79465
Remote Similarity	0.6395	NPC273907
Remote Similarity	0.6395	NPC474787
Remote Similarity	0.6395	NPC293377
Remote Similarity	0.6395	NPC260045
Remote Similarity	0.6395	NPC76785
Remote Similarity	0.6395	NPC474811
Remote Similarity	0.6395	NPC474855
Remote Similarity	0.6395	NPC475318
Remote Similarity	0.6395	NPC49577
Remote Similarity	0.6364	NPC258056
Remote Similarity	0.6357	NPC474862
Remote Similarity	0.6351	NPC478140
Remote Similarity	0.634	NPC470824
Remote Similarity	0.6338	NPC477248
Remote Similarity	0.6338	NPC477249
Remote Similarity	0.6336	NPC142297
Remote Similarity	0.6331	NPC190663
Remote Similarity	0.6331	NPC115627
Remote Similarity	0.6331	NPC169207
Remote Similarity	0.6331	NPC118522
Remote Similarity	0.6327	NPC267237
Remote Similarity	0.632	NPC25565
Remote Similarity	0.6316	NPC474149
Remote Similarity	0.6308	NPC472919
Remote Similarity	0.6304	NPC314992
Remote Similarity	0.6296	NPC26524
Remote Similarity	0.6289	NPC323336
Remote Similarity	0.6289	NPC326349
Remote Similarity	0.6288	NPC97811
Remote Similarity	0.6286	NPC71684
Remote Similarity	0.6286	NPC273830
Remote Similarity	0.6277	NPC188867
Remote Similarity	0.6277	NPC2265
Remote Similarity	0.6277	NPC281686
Remote Similarity	0.6277	NPC106551
Remote Similarity	0.6276	NPC300315
Remote Similarity	0.6271	NPC172984
Remote Similarity	0.627	NPC475439
Remote Similarity	0.627	NPC473501
Remote Similarity	0.6267	NPC318591
Remote Similarity	0.6267	NPC231163
Remote Similarity	0.626	NPC231705
Remote Similarity	0.6259	NPC149379
Remote Similarity	0.625	NPC118202
Remote Similarity	0.6242	NPC64205
Remote Similarity	0.6241	NPC160493
Remote Similarity	0.6241	NPC252878
Remote Similarity	0.6234	NPC83790
Remote Similarity	0.6234	NPC128237
Remote Similarity	0.623	NPC1793
Remote Similarity	0.6226	NPC206372
Remote Similarity	0.6226	NPC203424
Remote Similarity	0.6216	NPC474473
Remote Similarity	0.6216	NPC132847
Remote Similarity	0.6207	NPC17374
Remote Similarity	0.6198	NPC198747
Remote Similarity	0.6197	NPC46427
Remote Similarity	0.619	NPC326966
Remote Similarity	0.6186	NPC283012
Remote Similarity	0.6186	NPC475199
Remote Similarity	0.6184	NPC57976
Remote Similarity	0.6182	NPC315388
Remote Similarity	0.6179	NPC74936
Remote Similarity	0.6179	NPC471307
Remote Similarity	0.6179	NPC78041
Remote Similarity	0.6179	NPC209764
Remote Similarity	0.6179	NPC159178
Remote Similarity	0.6179	NPC141139
Remote Similarity	0.6179	NPC121872
Remote Similarity	0.6174	NPC66655
Remote Similarity	0.6159	NPC82963
Remote Similarity	0.6154	NPC328267
Remote Similarity	0.6154	NPC178902
Remote Similarity	0.6148	NPC21890
Remote Similarity	0.6143	NPC239697
Remote Similarity	0.6142	NPC10781
Remote Similarity	0.6142	NPC293628
Remote Similarity	0.6142	NPC122493
Remote Similarity	0.6142	NPC33168
Remote Similarity	0.6136	NPC327481
Remote Similarity	0.6124	NPC469457
Remote Similarity	0.6124	NPC29601
Remote Similarity	0.6118	NPC197921
Remote Similarity	0.6116	NPC93843
Remote Similarity	0.6115	NPC254088
Remote Similarity	0.6115	NPC38458
Remote Similarity	0.6115	NPC311737
Remote Similarity	0.6111	NPC62101
Remote Similarity	0.6111	NPC303045
Remote Similarity	0.6111	NPC161972
Remote Similarity	0.6111	NPC95733
Remote Similarity	0.6111	NPC474847
Remote Similarity	0.6104	NPC266741
Remote Similarity	0.6103	NPC146422
Remote Similarity	0.6103	NPC474584
Remote Similarity	0.6102	NPC133050
Remote Similarity	0.6099	NPC476990
Remote Similarity	0.6099	NPC302169
Remote Similarity	0.6098	NPC470877
Remote Similarity	0.6096	NPC311753
Remote Similarity	0.6093	NPC477557
Remote Similarity	0.609	NPC186469
Remote Similarity	0.609	NPC105717
Remote Similarity	0.6087	NPC139658
Remote Similarity	0.6084	NPC35996
Remote Similarity	0.6082	NPC153554
Remote Similarity	0.608	NPC473661
Remote Similarity	0.6078	NPC251439
Remote Similarity	0.6078	NPC91953
Remote Similarity	0.6078	NPC469360
Remote Similarity	0.6071	NPC142638
Remote Similarity	0.6071	NPC317784
Remote Similarity	0.6069	NPC29477
Remote Similarity	0.6069	NPC318965
Remote Similarity	0.6068	NPC469894
Remote Similarity	0.6067	NPC470441
Remote Similarity	0.6065	NPC81026
Remote Similarity	0.6061	NPC42383

Drug Structure

NPD4273 OpenBabel08211704332D 25 25 0 0 1 0 0 0 0 0999 V2000 6.9282 -6.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 4 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	337.24
ALogP	-1.9525
MLogP	3.33
XLogP	6.535
HDA	2
HBD	2
Rotatable Bonds	17
TPSA	57.56
RO5 Violation	2