NPASS drugs

Drug Information

Drug ID:	NPD6734
Drug Name:
Molecular Formula:	C27H25NO4S
Canonical SMILES:	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
Standard InCHIKey:	JLERVPBPJHKRBJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6734

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	199
0.1-0.2	1232
0.2-0.3	3781
0.3-0.4	9167
0.4-0.5	3585
0.5-0.6	9813
0.6-0.7	3110
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9583	NPC149571
Intermediate Similarity	0.7052	NPC62735
Intermediate Similarity	0.7027	NPC145990
Remote Similarity	0.6936	NPC163029
Remote Similarity	0.6889	NPC17101
Remote Similarity	0.6889	NPC469540
Remote Similarity	0.6889	NPC469539
Remote Similarity	0.6889	NPC77903
Remote Similarity	0.6882	NPC40583
Remote Similarity	0.6872	NPC230943
Remote Similarity	0.6853	NPC469437
Remote Similarity	0.6851	NPC135325
Remote Similarity	0.6848	NPC213608
Remote Similarity	0.6848	NPC1477
Remote Similarity	0.6839	NPC309692
Remote Similarity	0.6833	NPC214239
Remote Similarity	0.6816	NPC302181
Remote Similarity	0.6813	NPC85059
Remote Similarity	0.6813	NPC296030
Remote Similarity	0.6813	NPC39929
Remote Similarity	0.6806	NPC129578
Remote Similarity	0.6796	NPC130581
Remote Similarity	0.6796	NPC12148
Remote Similarity	0.6793	NPC5871
Remote Similarity	0.6791	NPC472877
Remote Similarity	0.6784	NPC245395
Remote Similarity	0.678	NPC908
Remote Similarity	0.678	NPC138438
Remote Similarity	0.6774	NPC137100
Remote Similarity	0.676	NPC53192
Remote Similarity	0.6757	NPC122365
Remote Similarity	0.6753	NPC329816
Remote Similarity	0.674	NPC51641
Remote Similarity	0.674	NPC210826
Remote Similarity	0.674	NPC300267
Remote Similarity	0.6739	NPC156244
Remote Similarity	0.6738	NPC65504
Remote Similarity	0.6737	NPC38591
Remote Similarity	0.6721	NPC226644
Remote Similarity	0.6721	NPC37208
Remote Similarity	0.6721	NPC37226
Remote Similarity	0.6721	NPC221868
Remote Similarity	0.6703	NPC67654
Remote Similarity	0.6703	NPC207624
Remote Similarity	0.6702	NPC474591
Remote Similarity	0.6685	NPC473499
Remote Similarity	0.6684	NPC247677
Remote Similarity	0.6684	NPC160015
Remote Similarity	0.6667	NPC272194
Remote Similarity	0.6667	NPC168085
Remote Similarity	0.6667	NPC478189
Remote Similarity	0.6667	NPC2596
Remote Similarity	0.6667	NPC17760
Remote Similarity	0.6667	NPC202981
Remote Similarity	0.6649	NPC260902
Remote Similarity	0.6649	NPC23668
Remote Similarity	0.6649	NPC106372
Remote Similarity	0.6649	NPC109180
Remote Similarity	0.6649	NPC115324
Remote Similarity	0.6649	NPC193976
Remote Similarity	0.6649	NPC170169
Remote Similarity	0.6649	NPC58668
Remote Similarity	0.6649	NPC296957
Remote Similarity	0.6648	NPC299011
Remote Similarity	0.6633	NPC300657
Remote Similarity	0.6632	NPC35345
Remote Similarity	0.6632	NPC304387
Remote Similarity	0.6632	NPC476459
Remote Similarity	0.6631	NPC99199
Remote Similarity	0.6631	NPC182555
Remote Similarity	0.6631	NPC66441
Remote Similarity	0.6631	NPC148938
Remote Similarity	0.6631	NPC300668
Remote Similarity	0.6631	NPC198490
Remote Similarity	0.6631	NPC134171
Remote Similarity	0.663	NPC225884
Remote Similarity	0.663	NPC247221
Remote Similarity	0.663	NPC317492
Remote Similarity	0.6629	NPC124269
Remote Similarity	0.6628	NPC939
Remote Similarity	0.6618	NPC83019
Remote Similarity	0.6614	NPC476350
Remote Similarity	0.6614	NPC476349
Remote Similarity	0.6613	NPC142308
Remote Similarity	0.6612	NPC17816
Remote Similarity	0.6612	NPC14875
Remote Similarity	0.6599	NPC473562
Remote Similarity	0.6598	NPC53252
Remote Similarity	0.6597	NPC310603
Remote Similarity	0.6597	NPC3448
Remote Similarity	0.6597	NPC477239
Remote Similarity	0.6596	NPC309648
Remote Similarity	0.6596	NPC261090
Remote Similarity	0.6595	NPC230713
Remote Similarity	0.6595	NPC321896
Remote Similarity	0.6595	NPC167576
Remote Similarity	0.6595	NPC78335
Remote Similarity	0.6595	NPC476185
Remote Similarity	0.6593	NPC271288
Remote Similarity	0.6593	NPC471523
Remote Similarity	0.6593	NPC470135
Remote Similarity	0.6593	NPC311144
Remote Similarity	0.6593	NPC471524
Remote Similarity	0.6593	NPC155144
Remote Similarity	0.6593	NPC39045
Remote Similarity	0.6593	NPC471473
Remote Similarity	0.6593	NPC303185
Remote Similarity	0.6593	NPC184649
Remote Similarity	0.6593	NPC470136
Remote Similarity	0.6592	NPC316480
Remote Similarity	0.6592	NPC261234
Remote Similarity	0.6592	NPC28398
Remote Similarity	0.6591	NPC204592
Remote Similarity	0.658	NPC82330
Remote Similarity	0.658	NPC53640
Remote Similarity	0.6579	NPC304839
Remote Similarity	0.6579	NPC115432
Remote Similarity	0.6579	NPC260296
Remote Similarity	0.6579	NPC220582
Remote Similarity	0.6578	NPC72370
Remote Similarity	0.6578	NPC303485
Remote Similarity	0.6578	NPC121568
Remote Similarity	0.6578	NPC72425
Remote Similarity	0.6578	NPC71061
Remote Similarity	0.6578	NPC290830
Remote Similarity	0.6578	NPC235333
Remote Similarity	0.6578	NPC194593
Remote Similarity	0.6578	NPC183874
Remote Similarity	0.6578	NPC472462
Remote Similarity	0.6576	NPC106328
Remote Similarity	0.6576	NPC122894
Remote Similarity	0.6576	NPC39195
Remote Similarity	0.6576	NPC35150
Remote Similarity	0.6573	NPC290291
Remote Similarity	0.6573	NPC188879
Remote Similarity	0.6573	NPC275055
Remote Similarity	0.6571	NPC473360
Remote Similarity	0.6569	NPC204580
Remote Similarity	0.6564	NPC120220
Remote Similarity	0.6564	NPC20395
Remote Similarity	0.6562	NPC159508
Remote Similarity	0.6561	NPC246647
Remote Similarity	0.6561	NPC96342
Remote Similarity	0.6561	NPC212967
Remote Similarity	0.6561	NPC164110
Remote Similarity	0.6561	NPC268360
Remote Similarity	0.6559	NPC222713
Remote Similarity	0.6559	NPC67322
Remote Similarity	0.6559	NPC138299
Remote Similarity	0.6559	NPC178484
Remote Similarity	0.6559	NPC472580
Remote Similarity	0.6559	NPC204561
Remote Similarity	0.6559	NPC78835
Remote Similarity	0.6559	NPC316960
Remote Similarity	0.6559	NPC267091
Remote Similarity	0.6559	NPC111112
Remote Similarity	0.6559	NPC317715
Remote Similarity	0.6559	NPC309512
Remote Similarity	0.6559	NPC116604
Remote Similarity	0.6559	NPC148945
Remote Similarity	0.6557	NPC161544
Remote Similarity	0.6557	NPC477955
Remote Similarity	0.6557	NPC470134
Remote Similarity	0.6557	NPC470132
Remote Similarity	0.6557	NPC470131
Remote Similarity	0.6557	NPC470133
Remote Similarity	0.6557	NPC153644
Remote Similarity	0.6557	NPC109183
Remote Similarity	0.6557	NPC473078
Remote Similarity	0.6556	NPC263337
Remote Similarity	0.6556	NPC129853
Remote Similarity	0.6556	NPC284550
Remote Similarity	0.6556	NPC76445
Remote Similarity	0.6556	NPC188243
Remote Similarity	0.6556	NPC6407
Remote Similarity	0.6556	NPC110228
Remote Similarity	0.6552	NPC264938
Remote Similarity	0.655	NPC305717
Remote Similarity	0.6546	NPC320789
Remote Similarity	0.6546	NPC50394
Remote Similarity	0.6545	NPC92589
Remote Similarity	0.6545	NPC231758
Remote Similarity	0.6545	NPC469954
Remote Similarity	0.6545	NPC301256
Remote Similarity	0.6545	NPC312273
Remote Similarity	0.6543	NPC121649
Remote Similarity	0.6543	NPC248739
Remote Similarity	0.6543	NPC52611
Remote Similarity	0.6543	NPC150908
Remote Similarity	0.6543	NPC215203
Remote Similarity	0.6543	NPC258474
Remote Similarity	0.6543	NPC100049
Remote Similarity	0.6543	NPC205026
Remote Similarity	0.6543	NPC265624
Remote Similarity	0.6543	NPC158027
Remote Similarity	0.6543	NPC297531
Remote Similarity	0.6543	NPC213936
Remote Similarity	0.6543	NPC186227
Remote Similarity	0.6543	NPC268008
Remote Similarity	0.6543	NPC14606

Drug Structure

NPD6734 OpenBabel08211710072D 35 39 0 0 0 0 0 0 0 0999 V2000 -9.3405 -1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5974 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9338 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7314 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9393 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -4.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 -0.7205 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 2.5933 -4.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 19 2 0 0 0 0 4 8 2 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 18 2 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 31 2 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003766
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104946
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.15
ALogP	-1.2643
MLogP	3.77
XLogP	4.719
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	98.24
RO5 Violation	0