NPASS drugs

Drug Information

Drug ID:	NPD6324
Drug Name:	DW-1350
Molecular Formula:	C25H31N3O3S
Canonical SMILES:	ON=C(c1ccc(cc1)OCCCCCOc1ccc(cc1)c1nc(sc1C(C)C)C)N
Standard InCHI:	InChI=1S/C25H31N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28)
Standard InCHIKey:	JDXVNCOKDAGOAM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6324

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	376
0.1-0.2	2458
0.2-0.3	10196
0.3-0.4	3536
0.4-0.5	11146
0.5-0.6	2687
0.6-0.7	458
0.7-0.8	33
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	0.7617	NPC168486
Intermediate Similarity	0.7617	NPC222592
Intermediate Similarity	0.7352	NPC153467
Intermediate Similarity	0.7347	NPC249662
Intermediate Similarity	0.7317	NPC72211
Intermediate Similarity	0.722	NPC70259
Intermediate Similarity	0.7184	NPC70956
Intermediate Similarity	0.7184	NPC243834
Intermediate Similarity	0.7177	NPC291535
Intermediate Similarity	0.7177	NPC475085
Intermediate Similarity	0.7177	NPC475112
Intermediate Similarity	0.7173	NPC177404
Intermediate Similarity	0.7171	NPC43787
Intermediate Similarity	0.7171	NPC205934
Intermediate Similarity	0.7157	NPC283152
Intermediate Similarity	0.7156	NPC476106
Intermediate Similarity	0.715	NPC84478
Intermediate Similarity	0.7143	NPC162484
Intermediate Similarity	0.7129	NPC238242
Intermediate Similarity	0.7105	NPC26850
Intermediate Similarity	0.708	NPC470889
Intermediate Similarity	0.7065	NPC62069
Intermediate Similarity	0.7062	NPC223427
Intermediate Similarity	0.7056	NPC312872
Intermediate Similarity	0.7048	NPC476044
Intermediate Similarity	0.7048	NPC267423
Intermediate Similarity	0.7039	NPC279401
Intermediate Similarity	0.7039	NPC79293
Intermediate Similarity	0.7037	NPC26872
Intermediate Similarity	0.7028	NPC470930
Intermediate Similarity	0.7015	NPC176127
Intermediate Similarity	0.7005	NPC131017
Intermediate Similarity	0.7	NPC329747
Remote Similarity	0.6965	NPC474798
Remote Similarity	0.6957	NPC475190
Remote Similarity	0.693	NPC470931
Remote Similarity	0.693	NPC475910
Remote Similarity	0.6919	NPC11017
Remote Similarity	0.6916	NPC472111
Remote Similarity	0.6912	NPC204385
Remote Similarity	0.6898	NPC201697
Remote Similarity	0.6898	NPC209769
Remote Similarity	0.6884	NPC193777
Remote Similarity	0.6881	NPC206201
Remote Similarity	0.6881	NPC48353
Remote Similarity	0.6872	NPC128823
Remote Similarity	0.6869	NPC285558
Remote Similarity	0.6866	NPC11464
Remote Similarity	0.6854	NPC135887
Remote Similarity	0.6854	NPC199277
Remote Similarity	0.685	NPC288943
Remote Similarity	0.6845	NPC242928
Remote Similarity	0.6828	NPC315822
Remote Similarity	0.6794	NPC307963
Remote Similarity	0.6786	NPC477532
Remote Similarity	0.6779	NPC469390
Remote Similarity	0.6766	NPC56618
Remote Similarity	0.6761	NPC329793
Remote Similarity	0.6741	NPC477533
Remote Similarity	0.6731	NPC76748
Remote Similarity	0.673	NPC251090
Remote Similarity	0.6729	NPC232727
Remote Similarity	0.6728	NPC249583
Remote Similarity	0.6715	NPC66083
Remote Similarity	0.6714	NPC18487
Remote Similarity	0.6712	NPC199667
Remote Similarity	0.6712	NPC219664
Remote Similarity	0.6712	NPC170114
Remote Similarity	0.6711	NPC198503
Remote Similarity	0.6699	NPC92111
Remote Similarity	0.6699	NPC94943
Remote Similarity	0.6699	NPC473189
Remote Similarity	0.6697	NPC471080
Remote Similarity	0.6697	NPC469592
Remote Similarity	0.6697	NPC266931
Remote Similarity	0.6683	NPC296527
Remote Similarity	0.6667	NPC280964
Remote Similarity	0.6667	NPC133140
Remote Similarity	0.6667	NPC195268
Remote Similarity	0.6667	NPC473181
Remote Similarity	0.6667	NPC141915
Remote Similarity	0.6667	NPC114335
Remote Similarity	0.6667	NPC469589
Remote Similarity	0.6667	NPC469440
Remote Similarity	0.6667	NPC475774
Remote Similarity	0.6667	NPC61350
Remote Similarity	0.6667	NPC470549
Remote Similarity	0.6652	NPC203168
Remote Similarity	0.6652	NPC26679
Remote Similarity	0.6652	NPC264176
Remote Similarity	0.6652	NPC469594
Remote Similarity	0.6651	NPC4687
Remote Similarity	0.665	NPC190007
Remote Similarity	0.6636	NPC167860
Remote Similarity	0.6636	NPC123976
Remote Similarity	0.6636	NPC471304
Remote Similarity	0.6635	NPC74382
Remote Similarity	0.6635	NPC206251
Remote Similarity	0.6634	NPC118776
Remote Similarity	0.6622	NPC473179
Remote Similarity	0.662	NPC295898
Remote Similarity	0.6618	NPC72980
Remote Similarity	0.6616	NPC118511
Remote Similarity	0.6609	NPC252251
Remote Similarity	0.6609	NPC476997
Remote Similarity	0.6608	NPC280272
Remote Similarity	0.6606	NPC45190
Remote Similarity	0.6606	NPC87413
Remote Similarity	0.6605	NPC176538
Remote Similarity	0.6605	NPC121772
Remote Similarity	0.6602	NPC212535
Remote Similarity	0.6598	NPC161108
Remote Similarity	0.6593	NPC150239
Remote Similarity	0.6584	NPC474409
Remote Similarity	0.658	NPC476996
Remote Similarity	0.658	NPC476998
Remote Similarity	0.6578	NPC473041
Remote Similarity	0.6577	NPC310211
Remote Similarity	0.6577	NPC94157
Remote Similarity	0.6577	NPC308137
Remote Similarity	0.6574	NPC470586
Remote Similarity	0.6573	NPC473053
Remote Similarity	0.6573	NPC13880
Remote Similarity	0.656	NPC137929
Remote Similarity	0.656	NPC164374
Remote Similarity	0.6558	NPC476578
Remote Similarity	0.6558	NPC4071
Remote Similarity	0.6558	NPC476582
Remote Similarity	0.6552	NPC477531
Remote Similarity	0.655	NPC21638
Remote Similarity	0.6549	NPC193267
Remote Similarity	0.6549	NPC213530
Remote Similarity	0.6547	NPC478074
Remote Similarity	0.6544	NPC66815
Remote Similarity	0.6542	NPC267928
Remote Similarity	0.6538	NPC277351
Remote Similarity	0.6537	NPC472168
Remote Similarity	0.6537	NPC476994
Remote Similarity	0.6537	NPC88363
Remote Similarity	0.6533	NPC314552
Remote Similarity	0.6532	NPC208284
Remote Similarity	0.653	NPC323345
Remote Similarity	0.653	NPC475841
Remote Similarity	0.653	NPC300156
Remote Similarity	0.653	NPC470164
Remote Similarity	0.653	NPC474145
Remote Similarity	0.6528	NPC234197
Remote Similarity	0.6528	NPC477019
Remote Similarity	0.6524	NPC110741
Remote Similarity	0.652	NPC132642
Remote Similarity	0.6516	NPC185782
Remote Similarity	0.6509	NPC209174
Remote Similarity	0.6509	NPC99666
Remote Similarity	0.6504	NPC247803
Remote Similarity	0.6504	NPC303658
Remote Similarity	0.6502	NPC473180
Remote Similarity	0.6502	NPC472098
Remote Similarity	0.65	NPC313189
Remote Similarity	0.6498	NPC31930
Remote Similarity	0.6493	NPC134079
Remote Similarity	0.6493	NPC471593
Remote Similarity	0.6491	NPC280799
Remote Similarity	0.6491	NPC310118
Remote Similarity	0.6489	NPC152768
Remote Similarity	0.6489	NPC148183
Remote Similarity	0.6486	NPC290689
Remote Similarity	0.6484	NPC16452
Remote Similarity	0.6484	NPC476581
Remote Similarity	0.6484	NPC36229
Remote Similarity	0.6481	NPC475253
Remote Similarity	0.6481	NPC476999
Remote Similarity	0.6481	NPC287437
Remote Similarity	0.6476	NPC298436
Remote Similarity	0.6476	NPC473177
Remote Similarity	0.6471	NPC476465
Remote Similarity	0.6466	NPC471762
Remote Similarity	0.6465	NPC153042
Remote Similarity	0.646	NPC169402
Remote Similarity	0.646	NPC305984
Remote Similarity	0.6459	NPC42591
Remote Similarity	0.6447	NPC225279
Remote Similarity	0.6447	NPC472099
Remote Similarity	0.6445	NPC128751
Remote Similarity	0.6445	NPC246700
Remote Similarity	0.6444	NPC116238
Remote Similarity	0.6441	NPC174758
Remote Similarity	0.6438	NPC476138
Remote Similarity	0.6438	NPC245816
Remote Similarity	0.6432	NPC46561
Remote Similarity	0.6432	NPC96321
Remote Similarity	0.6429	NPC316981
Remote Similarity	0.6429	NPC53069
Remote Similarity	0.6429	NPC202768
Remote Similarity	0.6429	NPC296482
Remote Similarity	0.6426	NPC473105
Remote Similarity	0.6422	NPC110151
Remote Similarity	0.6422	NPC473185
Remote Similarity	0.6416	NPC74969
Remote Similarity	0.6416	NPC8022
Remote Similarity	0.6416	NPC470799

Drug Structure

NPD6324 OpenBabel08211709092D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5134 -1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4750 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4750 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3410 4.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2070 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 6.2024 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 10.6090 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3410 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0731 4.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 2 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 24 1 0 0 0 0 18 27 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 3 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 28 29 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008755
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.21
ALogP	-0.5271
MLogP	3.44
XLogP	6.177
HDA	2
HBD	2
Rotatable Bonds	16
TPSA	118.2
RO5 Violation	2